REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x3b_1_A DATA FIRST_RESID 23 DATA SEQUENCE GLDAQLTLVD GSTDDVRVNL TLTNTGDKPI RLLKWQLPGS DDAPLFLVER DATA SEQUENCE DGQPVSYEGA LIKRAAPTDK DFQLLKAGQS LTVQAEVSGL YDMSAQGQYS DATA SEQUENCE IRYQLPARRX XXXXXXXXXS ESNAITLWVE GVNDERVXXX XXXXXXXXXX DATA SEQUENCE GSVSFSGRcT NTQKSDLLTA LDAASGISNN ASSYLAVDKP DGQRYRSWFG DATA SEQUENCE AYSSARWDQA ETNFSKIKDA IDNKPLTFDc ScKQSYFAYV YPDQPYKVYL DATA SEQUENCE cKSFWTAPVT GSDSRAGTIV HALSHFNVVA GTDDLGYGQA NARNLAKTDP DATA SEQUENCE VKALNNADNH EYFAENTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 23 G C 0.000 174.904 174.900 0.007 0.000 0.946 23 G CA 0.000 45.102 45.100 0.003 0.000 0.502 24 L N 1.650 122.880 121.223 0.011 0.000 2.287 24 L HA 0.665 4.997 4.340 -0.012 0.000 0.287 24 L C -0.856 176.028 176.870 0.024 0.000 1.022 24 L CA -0.649 54.202 54.840 0.018 0.000 0.814 24 L CB 1.562 43.635 42.059 0.024 0.000 1.217 24 L HN 0.521 nan 8.230 nan 0.000 0.420 25 D N 4.431 124.846 120.400 0.024 0.000 2.217 25 D HA 0.653 5.285 4.640 -0.012 0.000 0.243 25 D C -1.395 174.926 176.300 0.035 0.000 1.054 25 D CA -0.215 53.801 54.000 0.026 0.000 0.838 25 D CB 2.082 42.893 40.800 0.018 0.000 1.162 25 D HN 0.719 nan 8.370 nan 0.000 0.472 26 A N 3.085 125.932 122.820 0.046 0.000 2.393 26 A HA 0.523 4.836 4.320 -0.012 0.000 0.306 26 A C -1.023 176.593 177.584 0.053 0.000 1.050 26 A CA -0.680 51.393 52.037 0.061 0.000 0.724 26 A CB 2.018 21.088 19.000 0.117 0.000 1.248 26 A HN 0.438 nan 8.150 nan 0.000 0.424 27 Q N 1.020 120.843 119.800 0.038 0.000 2.304 27 Q HA 0.639 4.972 4.340 -0.012 0.000 0.270 27 Q C -2.053 173.966 176.000 0.031 0.000 1.035 27 Q CA -0.349 55.475 55.803 0.035 0.000 0.781 27 Q CB 1.676 30.427 28.738 0.021 0.000 1.261 27 Q HN 0.793 nan 8.270 nan 0.000 0.444 28 L N 3.196 124.451 121.223 0.052 0.000 2.296 28 L HA 0.807 5.140 4.340 -0.012 0.000 0.286 28 L C -1.125 175.766 176.870 0.036 0.000 1.023 28 L CA 0.317 55.189 54.840 0.055 0.000 0.812 28 L CB 1.960 44.090 42.059 0.118 0.000 1.223 28 L HN 0.749 nan 8.230 nan 0.000 0.421 29 T N 4.331 118.896 114.554 0.018 0.000 2.896 29 T HA 0.483 4.826 4.350 -0.012 0.000 0.297 29 T C -1.164 173.532 174.700 -0.007 0.000 1.108 29 T CA -0.616 61.489 62.100 0.007 0.000 1.004 29 T CB 1.654 70.524 68.868 0.003 0.000 1.159 29 T HN 0.480 nan 8.240 nan 0.000 0.499 30 L N 2.562 123.779 121.223 -0.010 0.000 2.276 30 L HA 0.535 4.868 4.340 -0.012 0.000 0.286 30 L C -0.525 176.331 176.870 -0.023 0.000 1.061 30 L CA -0.369 54.457 54.840 -0.023 0.000 0.807 30 L CB 0.742 42.790 42.059 -0.017 0.000 1.177 30 L HN 0.513 nan 8.230 nan 0.000 0.429 31 V N 5.518 125.412 119.914 -0.033 0.000 2.470 31 V HA 0.141 4.253 4.120 -0.012 0.000 0.276 31 V C -0.049 176.028 176.094 -0.029 0.000 1.040 31 V CA -0.770 61.512 62.300 -0.030 0.000 1.008 31 V CB 0.634 32.435 31.823 -0.037 0.000 0.990 31 V HN 0.849 nan 8.190 nan 0.000 0.477 32 D N 3.960 124.348 120.400 -0.021 0.000 2.382 32 D HA 0.490 5.122 4.640 -0.012 0.000 0.245 32 D C 0.179 176.466 176.300 -0.022 0.000 1.120 32 D CA -0.020 53.969 54.000 -0.017 0.000 0.890 32 D CB 1.955 42.749 40.800 -0.010 0.000 1.201 32 D HN 0.728 nan 8.370 nan 0.000 0.433 33 G N -0.878 107.910 108.800 -0.021 0.000 2.489 33 G HA2 0.265 4.218 3.960 -0.012 0.000 0.291 33 G HA3 0.265 4.218 3.960 -0.012 0.000 0.291 33 G C -0.819 174.069 174.900 -0.021 0.000 1.487 33 G CA -0.686 44.399 45.100 -0.025 0.000 0.795 33 G HN 0.376 nan 8.290 nan 0.000 0.513 34 S N -0.001 115.687 115.700 -0.021 0.000 2.815 34 S HA 0.475 4.938 4.470 -0.012 0.000 0.254 34 S C 0.711 175.297 174.600 -0.023 0.000 1.197 34 S CA 0.562 58.752 58.200 -0.016 0.000 1.216 34 S CB -1.136 62.057 63.200 -0.012 0.000 0.871 34 S HN 1.246 nan 8.310 nan 0.000 0.473 35 T N -1.932 112.603 114.554 -0.033 0.000 2.901 35 T HA 0.461 4.803 4.350 -0.012 0.000 0.293 35 T C -0.209 174.459 174.700 -0.054 0.000 1.084 35 T CA -0.807 61.265 62.100 -0.048 0.000 1.008 35 T CB 1.321 70.149 68.868 -0.066 0.000 1.170 35 T HN -0.013 nan 8.240 nan 0.000 0.509 36 D N 0.028 120.387 120.400 -0.069 0.000 2.340 36 D HA 0.119 4.752 4.640 -0.012 0.000 0.220 36 D C -0.113 176.114 176.300 -0.122 0.000 1.039 36 D CA 0.102 54.049 54.000 -0.088 0.000 0.866 36 D CB -0.165 40.580 40.800 -0.091 0.000 0.913 36 D HN 0.508 nan 8.370 nan 0.000 0.523 37 D N 0.258 120.587 120.400 -0.118 0.000 2.449 37 D HA 0.032 4.664 4.640 -0.012 0.000 0.236 37 D C 0.178 176.398 176.300 -0.133 0.000 1.149 37 D CA 0.124 54.045 54.000 -0.132 0.000 0.878 37 D CB 1.428 42.155 40.800 -0.121 0.000 1.198 37 D HN -0.185 nan 8.370 nan 0.000 0.446 38 V N 3.172 122.993 119.914 -0.155 0.000 2.220 38 V HA 0.205 4.317 4.120 -0.012 0.000 0.265 38 V C 0.467 176.467 176.094 -0.157 0.000 1.078 38 V CA -0.562 61.639 62.300 -0.164 0.000 0.872 38 V CB 0.056 31.748 31.823 -0.219 0.000 1.121 38 V HN 0.304 nan 8.190 nan 0.000 0.460 39 R N 3.038 123.465 120.500 -0.121 0.000 2.254 39 R HA 0.655 4.988 4.340 -0.012 0.000 0.318 39 R C -0.437 175.804 176.300 -0.098 0.000 1.031 39 R CA -0.336 55.701 56.100 -0.105 0.000 0.905 39 R CB 1.564 31.817 30.300 -0.078 0.000 1.050 39 R HN 0.569 nan 8.270 nan 0.000 0.456 40 V N 1.528 121.378 119.914 -0.106 0.000 2.769 40 V HA 0.541 4.654 4.120 -0.012 0.000 0.312 40 V C -0.631 175.444 176.094 -0.033 0.000 1.058 40 V CA -1.014 61.240 62.300 -0.077 0.000 0.952 40 V CB 1.878 33.633 31.823 -0.114 0.000 1.019 40 V HN 0.825 nan 8.190 nan 0.000 0.445 41 N N 2.421 121.108 118.700 -0.022 0.000 2.354 41 N HA 0.494 5.226 4.740 -0.012 0.000 0.287 41 N C -1.765 173.729 175.510 -0.028 0.000 1.016 41 N CA -0.447 52.589 53.050 -0.023 0.000 0.871 41 N CB 2.110 40.584 38.487 -0.021 0.000 1.299 41 N HN 0.845 nan 8.380 nan 0.000 0.482 42 L N 2.801 123.988 121.223 -0.060 0.000 2.322 42 L HA 0.550 4.882 4.340 -0.012 0.000 0.281 42 L C -0.767 176.056 176.870 -0.078 0.000 1.014 42 L CA -0.093 54.685 54.840 -0.104 0.000 0.815 42 L CB 1.831 43.728 42.059 -0.271 0.000 1.247 42 L HN 0.418 nan 8.230 nan 0.000 0.421 43 T N 6.361 120.885 114.554 -0.050 0.000 2.833 43 T HA 0.537 4.880 4.350 -0.012 0.000 0.297 43 T C -0.532 174.157 174.700 -0.018 0.000 1.015 43 T CA -0.225 61.856 62.100 -0.030 0.000 0.963 43 T CB 0.546 69.406 68.868 -0.015 0.000 0.955 43 T HN 0.410 nan 8.240 nan 0.000 0.449 44 L N 3.655 124.867 121.223 -0.018 0.000 2.287 44 L HA 0.578 4.910 4.340 -0.012 0.000 0.287 44 L C 0.146 177.019 176.870 0.005 0.000 1.022 44 L CA -0.619 54.223 54.840 0.004 0.000 0.814 44 L CB 1.401 43.466 42.059 0.009 0.000 1.217 44 L HN 0.558 nan 8.230 nan 0.000 0.420 45 T N 1.114 115.675 114.554 0.011 0.000 2.848 45 T HA 0.227 4.570 4.350 -0.012 0.000 0.285 45 T C -0.313 174.393 174.700 0.010 0.000 0.995 45 T CA -0.639 61.465 62.100 0.008 0.000 0.970 45 T CB 1.605 70.477 68.868 0.006 0.000 0.976 45 T HN 0.342 nan 8.240 nan 0.000 0.441 46 N N 2.198 120.902 118.700 0.007 0.000 2.439 46 N HA 0.112 4.845 4.740 -0.012 0.000 0.243 46 N C 1.253 176.765 175.510 0.003 0.000 1.088 46 N CA -0.290 52.763 53.050 0.005 0.000 0.940 46 N CB 0.753 39.241 38.487 0.003 0.000 1.180 46 N HN 0.742 nan 8.380 nan 0.000 0.505 47 T N -0.486 114.071 114.554 0.004 0.000 3.100 47 T HA 0.217 4.560 4.350 -0.012 0.000 0.253 47 T C 1.065 175.766 174.700 0.001 0.000 1.118 47 T CA -0.074 62.027 62.100 0.003 0.000 1.058 47 T CB -0.103 68.768 68.868 0.004 0.000 0.953 47 T HN 0.284 nan 8.240 nan 0.000 0.515 48 G N 0.638 109.438 108.800 0.000 0.000 2.588 48 G HA2 0.299 4.251 3.960 -0.012 0.000 0.278 48 G HA3 0.299 4.251 3.960 -0.012 0.000 0.278 48 G C 0.136 175.034 174.900 -0.004 0.000 1.307 48 G CA -0.181 44.918 45.100 -0.002 0.000 1.016 48 G HN 0.243 nan 8.290 nan 0.000 0.503 49 D N -1.601 118.796 120.400 -0.005 0.000 2.305 49 D HA 0.110 4.742 4.640 -0.012 0.000 0.206 49 D C 0.879 177.174 176.300 -0.008 0.000 0.974 49 D CA 0.783 54.779 54.000 -0.006 0.000 0.871 49 D CB 0.180 40.976 40.800 -0.007 0.000 0.947 49 D HN 0.243 nan 8.370 nan 0.000 0.516 50 K N -0.246 120.148 120.400 -0.010 0.000 2.400 50 K HA 0.472 4.785 4.320 -0.012 0.000 0.246 50 K C -2.654 173.939 176.600 -0.013 0.000 0.995 50 K CA -2.132 54.148 56.287 -0.013 0.000 0.840 50 K CB 1.964 34.454 32.500 -0.017 0.000 1.293 50 K HN -0.213 nan 8.250 nan 0.000 0.445 51 P HA 0.147 nan 4.420 nan 0.000 0.272 51 P C -0.892 176.396 177.300 -0.020 0.000 1.223 51 P CA -0.164 62.927 63.100 -0.015 0.000 0.784 51 P CB 0.313 32.003 31.700 -0.018 0.000 0.923 52 I N -1.451 119.110 120.570 -0.014 0.000 2.582 52 I HA 0.602 4.765 4.170 -0.012 0.000 0.292 52 I C -0.538 175.577 176.117 -0.003 0.000 1.066 52 I CA -1.344 59.948 61.300 -0.015 0.000 1.053 52 I CB 2.720 40.718 38.000 -0.005 0.000 1.241 52 I HN 0.079 nan 8.210 nan 0.000 0.421 53 R N 5.591 126.083 120.500 -0.013 0.000 2.294 53 R HA 0.737 5.069 4.340 -0.012 0.000 0.319 53 R C -1.233 175.162 176.300 0.159 0.000 0.984 53 R CA -0.582 55.542 56.100 0.041 0.000 0.861 53 R CB 1.783 32.035 30.300 -0.079 0.000 1.104 53 R HN 0.579 nan 8.270 nan 0.000 0.451 54 L N 3.428 124.759 121.223 0.179 0.000 2.329 54 L HA 0.363 4.695 4.340 -0.012 0.000 0.279 54 L C -0.509 176.353 176.870 -0.014 0.000 1.014 54 L CA -1.275 53.636 54.840 0.119 0.000 0.814 54 L CB 1.413 43.494 42.059 0.036 0.000 1.257 54 L HN 0.310 nan 8.230 nan 0.000 0.424 55 L N 3.656 124.742 121.223 -0.228 0.000 2.562 55 L HA 0.022 4.354 4.340 -0.012 0.000 0.271 55 L C 1.291 177.792 176.870 -0.615 0.000 1.167 55 L CA 0.737 55.089 54.840 -0.814 0.000 0.917 55 L CB 0.117 41.690 42.059 -0.811 0.000 1.187 55 L HN 0.563 nan 8.230 nan 0.000 0.482 56 K N 3.757 123.760 120.400 -0.661 0.000 2.057 56 K HA -0.184 4.128 4.320 -0.012 0.000 0.207 56 K C 1.341 177.844 176.600 -0.162 0.000 1.049 56 K CA 2.245 58.343 56.287 -0.316 0.000 0.931 56 K CB -0.234 32.134 32.500 -0.219 0.000 0.714 56 K HN 0.901 nan 8.250 nan 0.000 0.440 57 W N 0.977 122.206 121.300 -0.117 0.000 2.825 57 W HA 0.024 4.680 4.660 -0.007 0.000 0.243 57 W C 0.911 177.391 176.519 -0.065 0.000 1.293 57 W CA 0.046 57.345 57.345 -0.076 0.000 1.403 57 W CB -0.352 29.062 29.460 -0.078 0.000 1.134 57 W HN -0.039 nan 8.180 nan 0.000 0.666 58 Q N 1.313 121.099 119.800 -0.023 0.000 2.280 58 Q HA 0.119 4.452 4.340 -0.012 0.000 0.201 58 Q C 0.222 176.259 176.000 0.062 0.000 0.890 58 Q CA -0.020 55.792 55.803 0.015 0.000 0.947 58 Q CB 0.208 28.902 28.738 -0.074 0.000 1.081 58 Q HN 0.241 nan 8.270 nan 0.000 0.502 59 L N -1.244 120.010 121.223 0.052 0.000 2.307 59 L HA 0.717 5.050 4.340 -0.012 0.000 0.284 59 L C -2.722 174.185 176.870 0.061 0.000 1.023 59 L CA -2.463 52.421 54.840 0.074 0.000 0.810 59 L CB 0.443 42.509 42.059 0.011 0.000 1.231 59 L HN -0.088 nan 8.230 nan 0.000 0.423 60 P HA 0.442 nan 4.420 nan 0.000 0.275 60 P C 0.194 177.532 177.300 0.064 0.000 1.276 60 P CA 0.553 63.690 63.100 0.061 0.000 0.782 60 P CB 0.984 32.706 31.700 0.037 0.000 0.851 61 G N 1.260 110.114 108.800 0.089 0.000 3.302 61 G HA2 0.246 4.199 3.960 -0.012 0.000 0.170 61 G HA3 0.246 4.199 3.960 -0.012 0.000 0.170 61 G C 0.664 175.614 174.900 0.083 0.000 1.119 61 G CA -0.077 45.065 45.100 0.070 0.000 0.826 61 G HN 0.364 nan 8.290 nan 0.000 0.646 62 S N -0.154 115.587 115.700 0.067 0.000 2.492 62 S HA 0.078 4.541 4.470 -0.012 0.000 0.218 62 S C 0.739 175.383 174.600 0.073 0.000 1.016 62 S CA 0.800 59.037 58.200 0.062 0.000 0.916 62 S CB -0.458 62.767 63.200 0.042 0.000 0.791 62 S HN 0.657 nan 8.310 nan 0.000 0.513 63 D N 1.075 121.524 120.400 0.081 0.000 2.377 63 D HA 0.118 4.751 4.640 -0.012 0.000 0.245 63 D C -0.956 175.411 176.300 0.112 0.000 1.196 63 D CA -0.195 53.857 54.000 0.086 0.000 0.962 63 D CB 0.326 41.176 40.800 0.083 0.000 1.127 63 D HN -0.030 nan 8.370 nan 0.000 0.471 64 D N -0.706 119.761 120.400 0.112 0.000 2.277 64 D HA 0.579 5.212 4.640 -0.012 0.000 0.249 64 D C -0.642 175.764 176.300 0.177 0.000 1.134 64 D CA -0.013 54.085 54.000 0.164 0.000 0.863 64 D CB 1.155 42.041 40.800 0.143 0.000 1.143 64 D HN 0.592 nan 8.370 nan 0.000 0.458 65 A N 3.054 125.999 122.820 0.209 0.000 2.566 65 A HA 0.554 4.867 4.320 -0.012 0.000 0.297 65 A C -2.759 174.740 177.584 -0.142 0.000 1.059 65 A CA -1.284 50.781 52.037 0.047 0.000 0.691 65 A CB 1.898 20.938 19.000 0.066 0.000 1.282 65 A HN 0.334 nan 8.150 nan 0.000 0.401 66 P HA 0.287 nan 4.420 nan 0.000 0.225 66 P C 0.007 177.188 177.300 -0.197 0.000 1.813 66 P CA 0.084 62.704 63.100 -0.801 0.000 1.013 66 P CB -0.235 30.771 31.700 -1.156 0.000 1.961 67 L N -0.168 121.007 121.223 -0.079 0.000 2.592 67 L HA 0.241 4.574 4.340 -0.012 0.000 0.227 67 L C 0.321 176.890 176.870 -0.500 0.000 1.127 67 L CA 0.302 54.962 54.840 -0.298 0.000 0.884 67 L CB -0.404 41.468 42.059 -0.311 0.000 1.065 67 L HN 0.042 nan 8.230 nan 0.000 0.457 68 F N -0.413 119.621 119.950 0.139 0.000 2.577 68 F HA 0.481 5.002 4.527 -0.009 0.000 0.318 68 F C -0.182 175.533 175.800 -0.142 0.000 1.065 68 F CA -0.878 57.104 58.000 -0.030 0.000 0.929 68 F CB 1.740 40.642 39.000 -0.164 0.000 1.237 68 F HN -0.371 nan 8.300 nan 0.000 0.468 69 L N 3.795 125.053 121.223 0.060 0.000 2.277 69 L HA 0.518 4.851 4.340 -0.012 0.000 0.284 69 L C -0.732 176.106 176.870 -0.053 0.000 1.028 69 L CA -0.505 54.334 54.840 -0.002 0.000 0.835 69 L CB 1.100 43.169 42.059 0.016 0.000 1.215 69 L HN 0.321 nan 8.230 nan 0.000 0.425 70 V N 3.956 123.788 119.914 -0.136 0.000 2.459 70 V HA 0.484 4.597 4.120 -0.012 0.000 0.295 70 V C -0.024 176.086 176.094 0.027 0.000 1.029 70 V CA -0.767 61.474 62.300 -0.100 0.000 0.874 70 V CB 2.308 33.982 31.823 -0.248 0.000 0.985 70 V HN 0.669 nan 8.190 nan 0.000 0.438 71 E N 3.432 123.663 120.200 0.052 0.000 2.266 71 E HA 0.565 4.907 4.350 -0.012 0.000 0.268 71 E C -0.928 175.624 176.600 -0.081 0.000 0.879 71 E CA -0.974 55.432 56.400 0.011 0.000 0.762 71 E CB 3.113 32.810 29.700 -0.004 0.000 1.199 71 E HN 0.535 nan 8.360 nan 0.000 0.422 72 R N 2.530 122.898 120.500 -0.220 0.000 2.360 72 R HA 0.122 4.455 4.340 -0.012 0.000 0.318 72 R C -0.879 175.246 176.300 -0.291 0.000 0.950 72 R CA -0.204 55.563 56.100 -0.555 0.000 0.837 72 R CB 0.425 30.292 30.300 -0.721 0.000 1.165 72 R HN 0.535 nan 8.270 nan 0.000 0.458 73 D N 3.821 124.076 120.400 -0.243 0.000 2.751 73 D HA -0.207 4.426 4.640 -0.012 0.000 0.233 73 D C 0.706 176.965 176.300 -0.068 0.000 1.149 73 D CA 1.685 55.619 54.000 -0.111 0.000 0.682 73 D CB -0.969 39.777 40.800 -0.089 0.000 1.068 73 D HN 1.095 nan 8.370 nan 0.000 0.429 74 G N -0.915 107.848 108.800 -0.061 0.000 2.179 74 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.260 74 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.260 74 G C 0.133 175.018 174.900 -0.024 0.000 0.977 74 G CA 0.303 45.385 45.100 -0.030 0.000 0.641 74 G HN 0.396 nan 8.290 nan 0.000 0.533 75 Q N 1.100 120.876 119.800 -0.040 0.000 2.271 75 Q HA 0.414 4.746 4.340 -0.012 0.000 0.258 75 Q C -2.412 173.584 176.000 -0.006 0.000 0.936 75 Q CA -1.999 53.792 55.803 -0.020 0.000 0.909 75 Q CB 2.165 30.888 28.738 -0.024 0.000 1.253 75 Q HN 0.315 nan 8.270 nan 0.000 0.440 76 P HA 0.029 nan 4.420 nan 0.000 0.268 76 P C -0.461 176.888 177.300 0.083 0.000 1.204 76 P CA -0.021 63.111 63.100 0.052 0.000 0.768 76 P CB 0.677 32.413 31.700 0.059 0.000 0.842 77 V N 3.340 123.331 119.914 0.129 0.000 2.370 77 V HA 0.145 4.258 4.120 -0.012 0.000 0.283 77 V C 0.717 176.982 176.094 0.284 0.000 1.023 77 V CA -0.378 62.038 62.300 0.192 0.000 0.857 77 V CB 1.156 33.126 31.823 0.246 0.000 0.985 77 V HN 0.514 nan 8.190 nan 0.000 0.443 78 S N 3.738 119.576 115.700 0.229 0.000 2.560 78 S HA 0.212 4.675 4.470 -0.012 0.000 0.284 78 S C -0.366 174.396 174.600 0.270 0.000 1.327 78 S CA -0.110 58.228 58.200 0.230 0.000 1.055 78 S CB 0.093 63.371 63.200 0.130 0.000 0.868 78 S HN 0.611 nan 8.310 nan 0.000 0.506 79 Y N 1.936 122.292 120.300 0.093 0.000 2.497 79 Y HA 0.090 4.634 4.550 -0.010 0.000 0.334 79 Y C 1.103 176.901 175.900 -0.171 0.000 1.199 79 Y CA 0.213 58.179 58.100 -0.223 0.000 1.425 79 Y CB 0.374 38.755 38.460 -0.133 0.000 1.291 79 Y HN 0.805 nan 8.280 nan 0.000 0.562 80 E N 2.771 122.428 120.200 -0.905 0.000 2.485 80 E HA 0.181 4.523 4.350 -0.012 0.000 0.213 80 E C 0.896 177.011 176.600 -0.808 0.000 0.923 80 E CA 0.131 56.156 56.400 -0.626 0.000 1.054 80 E CB 0.438 29.937 29.700 -0.334 0.000 1.077 80 E HN 0.875 nan 8.360 nan 0.000 0.509 81 G N 1.556 109.473 108.800 -1.472 0.000 2.712 81 G HA2 0.308 4.260 3.960 -0.012 0.000 0.258 81 G HA3 0.308 4.260 3.960 -0.012 0.000 0.258 81 G C 0.066 174.720 174.900 -0.410 0.000 1.241 81 G CA -0.013 44.611 45.100 -0.794 0.000 0.923 81 G HN 0.200 nan 8.290 nan 0.000 0.548 82 A N -1.045 121.747 122.820 -0.048 0.000 2.445 82 A HA 0.513 4.826 4.320 -0.012 0.000 0.242 82 A C 0.086 177.778 177.584 0.180 0.000 1.075 82 A CA 0.013 52.078 52.037 0.047 0.000 0.777 82 A CB 0.089 19.113 19.000 0.039 0.000 1.013 82 A HN 0.542 nan 8.150 nan 0.000 0.493 83 L N 2.152 123.443 121.223 0.113 0.000 2.329 83 L HA 0.568 4.901 4.340 -0.012 0.000 0.279 83 L C -0.604 176.264 176.870 -0.004 0.000 1.014 83 L CA -0.208 54.678 54.840 0.078 0.000 0.814 83 L CB 1.575 43.681 42.059 0.079 0.000 1.257 83 L HN 0.589 nan 8.230 nan 0.000 0.424 84 I N 2.990 123.522 120.570 -0.063 0.000 2.498 84 I HA 0.287 4.450 4.170 -0.012 0.000 0.290 84 I C -0.215 175.812 176.117 -0.150 0.000 1.032 84 I CA -0.604 60.629 61.300 -0.110 0.000 1.073 84 I CB 2.110 40.016 38.000 -0.157 0.000 1.251 84 I HN 0.482 nan 8.210 nan 0.000 0.426 85 K N 7.279 127.607 120.400 -0.120 0.000 2.273 85 K HA 0.433 4.746 4.320 -0.012 0.000 0.287 85 K C -0.656 175.847 176.600 -0.162 0.000 1.089 85 K CA -0.349 55.864 56.287 -0.123 0.000 0.909 85 K CB 0.481 32.936 32.500 -0.076 0.000 1.123 85 K HN 0.570 nan 8.250 nan 0.000 0.473 86 R N 2.043 122.404 120.500 -0.233 0.000 2.832 86 R HA 0.485 4.818 4.340 -0.012 0.000 0.271 86 R C -0.446 175.767 176.300 -0.145 0.000 0.996 86 R CA -1.017 54.925 56.100 -0.263 0.000 0.977 86 R CB 1.494 31.446 30.300 -0.580 0.000 1.168 86 R HN 0.575 nan 8.270 nan 0.000 0.482 87 A N 1.201 123.978 122.820 -0.071 0.000 2.346 87 A HA 0.496 4.809 4.320 -0.012 0.000 0.252 87 A C 0.168 177.797 177.584 0.075 0.000 1.089 87 A CA -0.179 51.864 52.037 0.009 0.000 0.797 87 A CB 0.083 19.104 19.000 0.036 0.000 1.047 87 A HN 0.813 nan 8.150 nan 0.000 0.494 88 A N 2.177 125.058 122.820 0.101 0.000 2.567 88 A HA 0.437 4.750 4.320 -0.012 0.000 0.240 88 A C -1.910 175.820 177.584 0.244 0.000 1.053 88 A CA -0.619 51.515 52.037 0.162 0.000 0.755 88 A CB -0.791 18.280 19.000 0.118 0.000 0.978 88 A HN 0.639 nan 8.150 nan 0.000 0.507 89 P HA 0.115 nan 4.420 nan 0.000 0.262 89 P C 0.301 177.770 177.300 0.281 0.000 1.199 89 P CA 0.348 63.625 63.100 0.295 0.000 0.763 89 P CB 0.233 31.974 31.700 0.069 0.000 0.790 90 T N -0.517 114.177 114.554 0.234 0.000 2.884 90 T HA 0.209 4.551 4.350 -0.012 0.000 0.277 90 T C 0.957 175.823 174.700 0.277 0.000 0.976 90 T CA -0.522 61.703 62.100 0.208 0.000 0.956 90 T CB 0.600 69.550 68.868 0.136 0.000 1.113 90 T HN 0.078 nan 8.240 nan 0.000 0.554 91 D N 0.180 120.686 120.400 0.178 0.000 2.126 91 D HA -0.178 4.454 4.640 -0.012 0.000 0.190 91 D C 1.894 178.316 176.300 0.205 0.000 1.001 91 D CA 1.609 55.703 54.000 0.156 0.000 0.841 91 D CB -0.256 40.576 40.800 0.053 0.000 0.949 91 D HN 0.754 nan 8.370 nan 0.000 0.446 92 K N 0.674 121.150 120.400 0.127 0.000 2.228 92 K HA -0.194 4.119 4.320 -0.012 0.000 0.205 92 K C 0.492 177.121 176.600 0.048 0.000 1.045 92 K CA 1.409 57.746 56.287 0.084 0.000 0.931 92 K CB -0.008 32.535 32.500 0.070 0.000 0.727 92 K HN 0.125 nan 8.250 nan 0.000 0.458 93 D N -0.338 120.067 120.400 0.008 0.000 2.349 93 D HA 0.012 4.645 4.640 -0.012 0.000 0.224 93 D C -0.427 175.537 176.300 -0.560 0.000 1.029 93 D CA 0.460 54.279 54.000 -0.302 0.000 0.879 93 D CB 0.001 40.476 40.800 -0.541 0.000 0.906 93 D HN 0.081 nan 8.370 nan 0.000 0.528 94 F N 0.758 120.606 119.950 -0.170 0.000 2.458 94 F HA 0.286 4.808 4.527 -0.008 0.000 0.336 94 F C 0.617 176.355 175.800 -0.103 0.000 1.114 94 F CA -1.146 56.758 58.000 -0.161 0.000 0.987 94 F CB 1.668 40.589 39.000 -0.132 0.000 1.130 94 F HN -0.389 nan 8.300 nan 0.000 0.458 95 Q N 2.986 122.817 119.800 0.053 0.000 2.256 95 Q HA 0.367 4.699 4.340 -0.012 0.000 0.254 95 Q C -1.247 174.783 176.000 0.050 0.000 0.916 95 Q CA -0.463 55.357 55.803 0.027 0.000 0.932 95 Q CB 1.050 29.781 28.738 -0.012 0.000 1.207 95 Q HN 0.540 nan 8.270 nan 0.000 0.426 96 L N 5.422 126.665 121.223 0.033 0.000 2.349 96 L HA 0.402 4.735 4.340 -0.012 0.000 0.275 96 L C -1.074 175.803 176.870 0.013 0.000 1.115 96 L CA -0.091 54.761 54.840 0.021 0.000 0.820 96 L CB 0.659 42.725 42.059 0.012 0.000 1.135 96 L HN 0.779 nan 8.230 nan 0.000 0.445 97 L N 5.530 126.759 121.223 0.010 0.000 2.342 97 L HA 0.335 4.668 4.340 -0.012 0.000 0.276 97 L C 0.067 176.938 176.870 0.001 0.000 0.997 97 L CA -0.795 54.048 54.840 0.005 0.000 0.838 97 L CB 1.708 43.772 42.059 0.008 0.000 1.224 97 L HN 0.564 nan 8.230 nan 0.000 0.416 98 K N 1.811 122.211 120.400 -0.001 0.000 2.120 98 K HA 0.371 4.684 4.320 -0.012 0.000 0.245 98 K C 0.163 176.761 176.600 -0.003 0.000 1.024 98 K CA -0.403 55.882 56.287 -0.003 0.000 0.906 98 K CB 0.953 33.451 32.500 -0.003 0.000 1.051 98 K HN 0.628 nan 8.250 nan 0.000 0.491 99 A N 0.497 123.314 122.820 -0.004 0.000 2.526 99 A HA 0.341 4.653 4.320 -0.012 0.000 0.267 99 A C 1.214 178.796 177.584 -0.002 0.000 1.095 99 A CA 1.077 53.111 52.037 -0.004 0.000 0.775 99 A CB -1.237 17.760 19.000 -0.005 0.000 1.036 99 A HN 0.850 nan 8.150 nan 0.000 0.510 100 G N 1.149 109.949 108.800 -0.001 0.000 2.195 100 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.246 100 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.246 100 G C 0.391 175.291 174.900 -0.000 0.000 0.984 100 G CA 0.586 45.685 45.100 -0.001 0.000 0.633 100 G HN 1.144 nan 8.290 nan 0.000 0.525 101 Q N 1.420 121.220 119.800 -0.000 0.000 2.340 101 Q HA 0.612 4.945 4.340 -0.012 0.000 0.249 101 Q C 0.332 176.332 176.000 0.000 0.000 0.957 101 Q CA 0.581 56.384 55.803 -0.000 0.000 0.882 101 Q CB 1.027 29.765 28.738 -0.000 0.000 1.235 101 Q HN 0.930 nan 8.270 nan 0.000 0.439 102 S N 3.031 118.730 115.700 -0.001 0.000 2.536 102 S HA 0.716 5.178 4.470 -0.012 0.000 0.287 102 S C -1.501 173.096 174.600 -0.005 0.000 1.101 102 S CA -1.010 57.188 58.200 -0.002 0.000 0.950 102 S CB 1.368 64.567 63.200 -0.003 0.000 1.056 102 S HN 0.565 nan 8.310 nan 0.000 0.481 103 L N 1.911 123.128 121.223 -0.009 0.000 2.329 103 L HA 0.775 5.108 4.340 -0.012 0.000 0.279 103 L C -0.719 176.137 176.870 -0.024 0.000 1.014 103 L CA 0.212 55.043 54.840 -0.014 0.000 0.814 103 L CB 1.978 44.029 42.059 -0.015 0.000 1.257 103 L HN 0.937 nan 8.230 nan 0.000 0.424 104 T N 4.321 118.860 114.554 -0.024 0.000 2.812 104 T HA 0.671 5.014 4.350 -0.012 0.000 0.282 104 T C -1.299 173.382 174.700 -0.031 0.000 0.990 104 T CA -0.373 61.709 62.100 -0.030 0.000 0.960 104 T CB 1.514 70.369 68.868 -0.022 0.000 0.948 104 T HN 0.478 nan 8.240 nan 0.000 0.438 105 V N 3.327 123.215 119.914 -0.044 0.000 2.971 105 V HA 0.598 4.711 4.120 -0.012 0.000 0.309 105 V C -1.415 174.660 176.094 -0.031 0.000 1.130 105 V CA -0.648 61.631 62.300 -0.036 0.000 0.964 105 V CB 2.462 34.260 31.823 -0.041 0.000 1.029 105 V HN 0.878 nan 8.190 nan 0.000 0.427 106 Q N 2.451 122.243 119.800 -0.013 0.000 2.306 106 Q HA 0.882 5.215 4.340 -0.012 0.000 0.265 106 Q C -0.879 175.133 176.000 0.020 0.000 1.022 106 Q CA -0.306 55.494 55.803 -0.006 0.000 0.853 106 Q CB 2.120 30.849 28.738 -0.015 0.000 1.327 106 Q HN 1.110 nan 8.270 nan 0.000 0.449 107 A N 2.258 125.098 122.820 0.033 0.000 2.547 107 A HA 0.449 4.762 4.320 -0.012 0.000 0.297 107 A C -1.508 176.072 177.584 -0.007 0.000 1.056 107 A CA -0.665 51.413 52.037 0.069 0.000 0.688 107 A CB 1.866 20.999 19.000 0.222 0.000 1.282 107 A HN 0.604 nan 8.150 nan 0.000 0.400 108 E N 1.354 121.547 120.200 -0.011 0.000 2.249 108 E HA 0.467 4.810 4.350 -0.012 0.000 0.280 108 E C -0.000 176.561 176.600 -0.065 0.000 1.016 108 E CA -0.218 56.142 56.400 -0.067 0.000 0.830 108 E CB 1.783 31.443 29.700 -0.066 0.000 1.081 108 E HN 0.384 nan 8.360 nan 0.000 0.395 109 V N 2.682 122.509 119.914 -0.144 0.000 3.085 109 V HA -0.114 3.998 4.120 -0.012 0.000 0.245 109 V C 2.078 178.177 176.094 0.009 0.000 1.114 109 V CA 1.262 63.488 62.300 -0.123 0.000 1.108 109 V CB -0.021 31.570 31.823 -0.386 0.000 0.798 109 V HN 0.705 nan 8.190 nan 0.000 0.471 110 S N 1.181 116.828 115.700 -0.089 0.000 2.515 110 S HA -0.026 4.436 4.470 -0.012 0.000 0.231 110 S C 1.879 176.436 174.600 -0.073 0.000 0.987 110 S CA 1.217 59.354 58.200 -0.105 0.000 0.936 110 S CB -0.266 62.824 63.200 -0.183 0.000 0.766 110 S HN 0.525 nan 8.310 nan 0.000 0.528 111 G N 1.131 109.899 108.800 -0.052 0.000 2.494 111 G HA2 0.212 4.164 3.960 -0.012 0.000 0.216 111 G HA3 0.212 4.164 3.960 -0.012 0.000 0.216 111 G C 1.308 176.176 174.900 -0.054 0.000 1.140 111 G CA 0.250 45.318 45.100 -0.054 0.000 0.801 111 G HN 0.519 nan 8.290 nan 0.000 0.536 112 L N -1.265 119.948 121.223 -0.017 0.000 2.416 112 L HA 0.345 4.678 4.340 -0.012 0.000 0.216 112 L C -0.134 176.475 176.870 -0.434 0.000 1.098 112 L CA 0.096 54.825 54.840 -0.185 0.000 0.840 112 L CB 0.266 42.321 42.059 -0.006 0.000 0.981 112 L HN 0.102 nan 8.230 nan 0.000 0.462 113 Y N -1.294 119.016 120.300 0.016 0.000 2.442 113 Y HA 0.263 4.805 4.550 -0.013 0.000 0.344 113 Y C -0.384 175.502 175.900 -0.022 0.000 0.976 113 Y CA -1.537 56.583 58.100 0.033 0.000 1.040 113 Y CB 1.273 39.779 38.460 0.078 0.000 1.228 113 Y HN -0.220 nan 8.280 nan 0.000 0.451 114 D N 3.883 124.361 120.400 0.129 0.000 2.348 114 D HA 0.163 4.795 4.640 -0.012 0.000 0.259 114 D C -0.108 176.232 176.300 0.066 0.000 1.296 114 D CA 0.465 54.504 54.000 0.065 0.000 0.931 114 D CB 0.497 41.340 40.800 0.072 0.000 1.067 114 D HN 0.604 nan 8.370 nan 0.000 0.503 115 M N 1.859 121.414 119.600 -0.075 0.000 2.589 115 M HA 0.013 4.486 4.480 -0.012 0.000 0.344 115 M C 1.631 177.785 176.300 -0.243 0.000 1.168 115 M CA -0.299 54.816 55.300 -0.309 0.000 0.956 115 M CB 0.666 32.876 32.600 -0.649 0.000 1.370 115 M HN 0.236 nan 8.290 nan 0.000 0.518 116 S N 0.430 116.072 115.700 -0.096 0.000 2.387 116 S HA 0.130 4.592 4.470 -0.012 0.000 0.226 116 S C 1.189 175.770 174.600 -0.032 0.000 1.026 116 S CA 0.301 58.449 58.200 -0.087 0.000 0.972 116 S CB -0.250 62.913 63.200 -0.063 0.000 0.814 116 S HN 0.447 nan 8.310 nan 0.000 0.477 117 A N 2.746 125.591 122.820 0.042 0.000 2.425 117 A HA 0.426 4.739 4.320 -0.012 0.000 0.249 117 A C 0.451 178.061 177.584 0.042 0.000 1.084 117 A CA -0.657 51.408 52.037 0.047 0.000 0.781 117 A CB -0.036 19.000 19.000 0.061 0.000 1.019 117 A HN 0.690 nan 8.150 nan 0.000 0.490 118 Q N 1.436 121.203 119.800 -0.055 0.000 2.421 118 Q HA 0.539 4.871 4.340 -0.012 0.000 0.255 118 Q C 0.220 176.028 176.000 -0.320 0.000 1.013 118 Q CA 0.088 55.755 55.803 -0.227 0.000 0.895 118 Q CB 0.753 29.377 28.738 -0.190 0.000 1.271 118 Q HN 1.687 nan 8.270 nan 0.000 0.460 119 G N 0.584 108.938 108.800 -0.744 0.000 2.352 119 G HA2 0.090 4.043 3.960 -0.012 0.000 0.302 119 G HA3 0.090 4.043 3.960 -0.012 0.000 0.302 119 G C -1.882 172.766 174.900 -0.419 0.000 1.370 119 G CA -1.013 43.730 45.100 -0.594 0.000 0.918 119 G HN 0.645 nan 8.290 nan 0.000 0.610 120 Q N 0.007 119.771 119.800 -0.060 0.000 2.323 120 Q HA 0.619 4.952 4.340 -0.012 0.000 0.257 120 Q C -1.178 174.772 176.000 -0.084 0.000 1.022 120 Q CA 0.044 55.915 55.803 0.114 0.000 0.919 120 Q CB 0.138 28.996 28.738 0.200 0.000 1.220 120 Q HN 0.426 nan 8.270 nan 0.000 0.427 121 Y N 0.962 121.248 120.300 -0.024 0.000 2.457 121 Y HA 0.537 5.079 4.550 -0.013 0.000 0.333 121 Y C 0.276 176.163 175.900 -0.022 0.000 1.119 121 Y CA -0.556 57.519 58.100 -0.043 0.000 1.143 121 Y CB 2.151 40.561 38.460 -0.084 0.000 1.230 121 Y HN 0.532 nan 8.280 nan 0.000 0.469 122 S N 2.859 118.632 115.700 0.122 0.000 2.513 122 S HA 0.767 5.229 4.470 -0.012 0.000 0.299 122 S C -1.258 173.371 174.600 0.048 0.000 1.087 122 S CA -0.476 57.766 58.200 0.069 0.000 1.012 122 S CB 0.400 63.624 63.200 0.041 0.000 1.044 122 S HN 0.540 nan 8.310 nan 0.000 0.485 123 I N 3.784 124.371 120.570 0.028 0.000 2.478 123 I HA 0.502 4.665 4.170 -0.012 0.000 0.287 123 I C -0.207 175.959 176.117 0.082 0.000 1.042 123 I CA -0.533 60.772 61.300 0.008 0.000 1.067 123 I CB 2.040 39.989 38.000 -0.084 0.000 1.233 123 I HN 0.516 nan 8.210 nan 0.000 0.431 124 R N 3.890 124.467 120.500 0.128 0.000 2.711 124 R HA 0.465 4.797 4.340 -0.012 0.000 0.284 124 R C -1.362 175.124 176.300 0.309 0.000 0.968 124 R CA -0.908 55.297 56.100 0.174 0.000 0.924 124 R CB 2.360 32.712 30.300 0.086 0.000 1.162 124 R HN 0.459 nan 8.270 nan 0.000 0.465 125 Y N 1.750 122.142 120.300 0.154 0.000 2.327 125 Y HA 0.148 4.690 4.550 -0.014 0.000 0.336 125 Y C -0.379 175.469 175.900 -0.088 0.000 1.035 125 Y CA -0.461 57.638 58.100 -0.001 0.000 1.165 125 Y CB 1.133 39.602 38.460 0.014 0.000 1.181 125 Y HN 0.414 nan 8.280 nan 0.000 0.494 126 Q N 6.929 126.227 119.800 -0.837 0.000 2.286 126 Q HA 0.201 4.534 4.340 -0.012 0.000 0.265 126 Q C -0.537 174.753 176.000 -1.182 0.000 1.080 126 Q CA -0.125 55.230 55.803 -0.748 0.000 0.906 126 Q CB 0.588 29.047 28.738 -0.465 0.000 1.227 126 Q HN 0.705 nan 8.270 nan 0.000 0.409 127 L N 6.016 126.840 121.223 -0.665 0.000 2.525 127 L HA 0.087 4.420 4.340 -0.012 0.000 0.278 127 L C -1.758 174.952 176.870 -0.267 0.000 1.218 127 L CA -1.454 53.152 54.840 -0.390 0.000 0.878 127 L CB -0.255 41.728 42.059 -0.126 0.000 1.127 127 L HN 0.347 nan 8.230 nan 0.000 0.492 128 P HA 0.150 nan 4.420 nan 0.000 0.275 128 P C -0.632 176.645 177.300 -0.038 0.000 1.227 128 P CA -0.488 62.576 63.100 -0.060 0.000 0.781 128 P CB 0.999 32.708 31.700 0.015 0.000 0.906 129 A N 3.921 126.718 122.820 -0.039 0.000 2.483 129 A HA 0.330 4.642 4.320 -0.012 0.000 0.238 129 A C 0.876 178.501 177.584 0.069 0.000 1.070 129 A CA -0.076 51.968 52.037 0.010 0.000 0.770 129 A CB -0.028 18.988 19.000 0.026 0.000 1.008 129 A HN 0.689 nan 8.150 nan 0.000 0.497 130 R N 1.707 122.250 120.500 0.072 0.000 2.893 130 R HA 0.779 5.112 4.340 -0.012 0.000 0.245 130 R C -0.429 175.890 176.300 0.033 0.000 1.192 130 R CA -0.645 55.498 56.100 0.071 0.000 1.077 130 R CB 1.100 31.412 30.300 0.021 0.000 1.253 130 R HN 0.861 nan 8.270 nan 0.000 0.505 143 E N 0.885 121.052 120.200 -0.056 0.000 2.408 143 E HA 0.659 5.001 4.350 -0.012 0.000 0.275 143 E C -0.459 176.143 176.600 0.004 0.000 0.935 143 E CA -0.962 55.404 56.400 -0.058 0.000 0.775 143 E CB 1.656 31.335 29.700 -0.035 0.000 1.277 143 E HN 0.554 nan 8.360 nan 0.000 0.455 144 S N 1.279 117.012 115.700 0.055 0.000 2.634 144 S HA 0.106 4.569 4.470 -0.012 0.000 0.261 144 S C 0.594 175.245 174.600 0.084 0.000 1.271 144 S CA -0.719 57.549 58.200 0.113 0.000 0.985 144 S CB 0.191 63.526 63.200 0.225 0.000 0.968 144 S HN 0.682 nan 8.310 nan 0.000 0.568 145 N N 0.771 119.518 118.700 0.078 0.000 2.305 145 N HA 0.105 4.837 4.740 -0.012 0.000 0.232 145 N C -0.168 175.386 175.510 0.073 0.000 1.274 145 N CA 0.142 53.229 53.050 0.062 0.000 0.870 145 N CB 0.049 38.568 38.487 0.052 0.000 1.105 145 N HN 0.900 nan 8.380 nan 0.000 0.436 146 A N 1.336 124.190 122.820 0.057 0.000 2.310 146 A HA 0.531 4.844 4.320 -0.012 0.000 0.299 146 A C 0.594 178.208 177.584 0.050 0.000 1.147 146 A CA -0.963 51.108 52.037 0.057 0.000 0.818 146 A CB 0.144 19.171 19.000 0.045 0.000 1.096 146 A HN 0.778 nan 8.150 nan 0.000 0.495 147 I N -0.640 119.959 120.570 0.049 0.000 2.525 147 I HA 0.804 4.966 4.170 -0.012 0.000 0.301 147 I C -0.169 175.971 176.117 0.040 0.000 0.992 147 I CA -0.410 60.912 61.300 0.037 0.000 1.162 147 I CB 2.264 40.278 38.000 0.023 0.000 1.332 147 I HN 0.465 nan 8.210 nan 0.000 0.458 148 T N 7.036 121.618 114.554 0.047 0.000 2.881 148 T HA 0.693 5.036 4.350 -0.012 0.000 0.290 148 T C -1.051 173.699 174.700 0.085 0.000 1.000 148 T CA -0.571 61.570 62.100 0.068 0.000 0.978 148 T CB 1.143 70.051 68.868 0.068 0.000 0.997 148 T HN 0.672 nan 8.240 nan 0.000 0.443 149 L N 2.776 124.068 121.223 0.114 0.000 2.424 149 L HA 0.696 5.029 4.340 -0.012 0.000 0.258 149 L C -0.958 176.045 176.870 0.221 0.000 0.995 149 L CA -1.617 53.304 54.840 0.135 0.000 0.821 149 L CB 0.925 43.021 42.059 0.061 0.000 1.383 149 L HN 0.875 nan 8.230 nan 0.000 0.410 150 W N 3.311 124.645 121.300 0.055 0.000 2.287 150 W HA 0.630 5.283 4.660 -0.013 0.000 0.313 150 W C -1.487 175.072 176.519 0.067 0.000 1.267 150 W CA -0.472 56.917 57.345 0.074 0.000 1.201 150 W CB 1.752 31.237 29.460 0.042 0.000 1.196 150 W HN 0.408 nan 8.180 nan 0.000 0.536 151 V N 7.202 126.721 119.914 -0.660 0.000 2.334 151 V HA -0.035 4.077 4.120 -0.012 0.000 0.281 151 V C 0.917 176.490 176.094 -0.867 0.000 1.016 151 V CA -0.288 61.678 62.300 -0.556 0.000 0.832 151 V CB 1.245 32.844 31.823 -0.374 0.000 0.999 151 V HN 0.715 nan 8.190 nan 0.000 0.439 152 E N 4.100 124.069 120.200 -0.386 0.000 2.153 152 E HA 0.091 4.434 4.350 -0.012 0.000 0.194 152 E C 0.985 177.530 176.600 -0.092 0.000 0.988 152 E CA 1.238 57.610 56.400 -0.046 0.000 0.811 152 E CB -0.143 29.649 29.700 0.154 0.000 0.746 152 E HN 1.123 nan 8.360 nan 0.000 0.466 153 G N -1.030 107.686 108.800 -0.140 0.000 2.721 153 G HA2 -0.204 3.748 3.960 -0.012 0.000 0.686 153 G HA3 -0.204 3.748 3.960 -0.012 0.000 0.686 153 G C -0.552 174.323 174.900 -0.042 0.000 1.236 153 G CA -0.400 44.641 45.100 -0.099 0.000 0.786 153 G HN 0.262 nan 8.290 nan 0.000 0.616 154 V N 1.853 121.744 119.914 -0.039 0.000 2.390 154 V HA 0.136 4.248 4.120 -0.012 0.000 0.260 154 V C 1.081 177.187 176.094 0.020 0.000 1.043 154 V CA 0.338 62.632 62.300 -0.011 0.000 1.047 154 V CB 0.767 32.581 31.823 -0.016 0.000 1.066 154 V HN 0.747 nan 8.190 nan 0.000 0.481 155 N N 4.824 123.541 118.700 0.028 0.000 2.739 155 N HA 0.125 4.858 4.740 -0.012 0.000 0.266 155 N C -0.762 174.775 175.510 0.046 0.000 1.168 155 N CA 0.204 53.278 53.050 0.040 0.000 1.055 155 N CB -0.018 38.495 38.487 0.044 0.000 1.393 155 N HN 0.749 nan 8.380 nan 0.000 0.514 156 D N 1.197 121.629 120.400 0.052 0.000 2.886 156 D HA 0.074 4.707 4.640 -0.012 0.000 0.216 156 D C -0.047 176.289 176.300 0.059 0.000 1.256 156 D CA -0.245 53.791 54.000 0.060 0.000 0.844 156 D CB 1.341 42.189 40.800 0.079 0.000 1.669 156 D HN 0.346 nan 8.370 nan 0.000 0.513 157 E N 1.112 121.342 120.200 0.050 0.000 2.347 157 E HA -0.043 4.300 4.350 -0.012 0.000 0.196 157 E C 1.411 178.036 176.600 0.043 0.000 1.008 157 E CA 0.485 56.910 56.400 0.042 0.000 0.852 157 E CB 0.502 30.222 29.700 0.033 0.000 0.783 157 E HN 0.274 nan 8.360 nan 0.000 0.505 158 R N 0.361 120.892 120.500 0.051 0.000 2.148 158 R HA -0.012 4.321 4.340 -0.012 0.000 0.223 158 R C 1.076 177.408 176.300 0.055 0.000 1.088 158 R CA 0.329 56.456 56.100 0.044 0.000 0.985 158 R CB 0.083 30.413 30.300 0.050 0.000 0.880 158 R HN -0.047 nan 8.270 nan 0.000 0.451 174 S N -0.730 114.921 115.700 -0.083 0.000 2.596 174 S HA 0.832 5.295 4.470 -0.012 0.000 0.270 174 S C -1.176 173.368 174.600 -0.094 0.000 1.155 174 S CA -0.879 57.282 58.200 -0.064 0.000 0.827 174 S CB 2.492 65.657 63.200 -0.058 0.000 1.130 174 S HN 1.012 nan 8.310 nan 0.000 0.467 175 V N 1.776 121.638 119.914 -0.087 0.000 2.487 175 V HA 0.748 4.861 4.120 -0.012 0.000 0.298 175 V C -0.223 175.677 176.094 -0.324 0.000 1.028 175 V CA -0.419 61.770 62.300 -0.184 0.000 0.860 175 V CB 1.399 33.163 31.823 -0.098 0.000 0.991 175 V HN 0.991 nan 8.190 nan 0.000 0.427 176 S N 3.458 118.886 115.700 -0.454 0.000 2.638 176 S HA 0.888 5.351 4.470 -0.012 0.000 0.302 176 S C -1.113 173.114 174.600 -0.622 0.000 1.096 176 S CA -0.436 57.532 58.200 -0.387 0.000 0.953 176 S CB 1.703 64.794 63.200 -0.182 0.000 1.107 176 S HN 0.455 nan 8.310 nan 0.000 0.503 177 F N 1.062 121.027 119.950 0.026 0.000 2.576 177 F HA 0.707 5.227 4.527 -0.012 0.000 0.313 177 F C 0.555 176.350 175.800 -0.009 0.000 1.078 177 F CA -0.499 57.523 58.000 0.036 0.000 0.921 177 F CB 2.169 41.202 39.000 0.055 0.000 1.232 177 F HN 0.677 nan 8.300 nan 0.000 0.459 178 S N -0.507 115.293 115.700 0.168 0.000 2.705 178 S HA 0.723 5.186 4.470 -0.012 0.000 0.280 178 S C 0.117 174.768 174.600 0.086 0.000 1.174 178 S CA -0.524 57.720 58.200 0.073 0.000 0.823 178 S CB 1.206 64.408 63.200 0.003 0.000 1.162 178 S HN 1.783 nan 8.310 nan 0.000 0.487 179 G N 0.876 109.712 108.800 0.059 0.000 2.323 179 G HA2 -0.282 3.670 3.960 -0.012 0.000 0.292 179 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.292 179 G C 0.336 175.276 174.900 0.067 0.000 1.040 179 G CA 0.406 45.555 45.100 0.082 0.000 0.942 179 G HN 1.231 nan 8.290 nan 0.000 0.506 180 R N -3.304 117.211 120.500 0.024 0.000 3.531 180 R HA -0.206 4.127 4.340 -0.012 0.000 0.280 180 R C 0.832 177.126 176.300 -0.010 0.000 1.130 180 R CA 0.679 56.777 56.100 -0.003 0.000 0.757 180 R CB -2.690 27.611 30.300 0.001 0.000 1.218 180 R HN 0.648 nan 8.270 nan 0.000 0.454 181 c N 1.751 120.362 118.600 0.018 0.000 2.638 181 c HA 0.110 4.672 4.570 -0.012 0.000 0.410 181 c C 1.901 175.908 174.090 -0.138 0.000 1.404 181 c CA 0.115 56.427 56.329 -0.028 0.000 1.651 181 c CB -0.363 42.171 42.510 0.040 0.000 2.495 181 c HN 0.465 nan 8.230 nan 0.000 0.606 182 T N 1.560 116.010 114.554 -0.174 0.000 2.788 182 T HA 0.100 4.443 4.350 -0.012 0.000 0.287 182 T C 1.230 175.792 174.700 -0.231 0.000 1.007 182 T CA -0.357 61.630 62.100 -0.188 0.000 1.005 182 T CB 0.550 69.305 68.868 -0.189 0.000 1.012 182 T HN 0.611 nan 8.240 nan 0.000 0.530 183 N N 0.570 119.142 118.700 -0.213 0.000 2.149 183 N HA -0.093 4.640 4.740 -0.012 0.000 0.188 183 N C 1.993 177.390 175.510 -0.188 0.000 1.019 183 N CA 1.678 54.598 53.050 -0.216 0.000 0.857 183 N CB -1.056 37.314 38.487 -0.195 0.000 0.997 183 N HN 0.741 nan 8.380 nan 0.000 0.426 184 T N 1.171 115.625 114.554 -0.167 0.000 2.812 184 T HA -0.066 4.276 4.350 -0.012 0.000 0.264 184 T C 1.875 176.504 174.700 -0.118 0.000 1.042 184 T CA 0.922 62.943 62.100 -0.131 0.000 1.140 184 T CB -0.127 68.662 68.868 -0.132 0.000 0.870 184 T HN 0.340 nan 8.240 nan 0.000 0.445 185 Q N 0.681 120.369 119.800 -0.186 0.000 2.124 185 Q HA -0.067 4.266 4.340 -0.012 0.000 0.202 185 Q C 2.387 178.402 176.000 0.024 0.000 0.977 185 Q CA 1.125 56.853 55.803 -0.124 0.000 0.850 185 Q CB -0.112 28.447 28.738 -0.298 0.000 0.901 185 Q HN 0.462 nan 8.270 nan 0.000 0.429 186 K N 0.001 120.267 120.400 -0.224 0.000 2.026 186 K HA -0.104 4.208 4.320 -0.012 0.000 0.208 186 K C 2.350 178.882 176.600 -0.112 0.000 1.048 186 K CA 1.406 57.414 56.287 -0.464 0.000 0.929 186 K CB -0.063 31.952 32.500 -0.808 0.000 0.713 186 K HN 0.003 nan 8.250 nan 0.000 0.439 187 S N 1.190 116.849 115.700 -0.068 0.000 2.355 187 S HA -0.132 4.331 4.470 -0.012 0.000 0.222 187 S C 1.406 176.042 174.600 0.061 0.000 1.031 187 S CA 1.481 59.685 58.200 0.006 0.000 0.993 187 S CB -0.278 62.914 63.200 -0.014 0.000 0.859 187 S HN 0.252 nan 8.310 nan 0.000 0.453 188 D N 1.294 121.750 120.400 0.092 0.000 2.182 188 D HA -0.087 4.545 4.640 -0.012 0.000 0.201 188 D C 1.814 178.218 176.300 0.173 0.000 0.986 188 D CA 0.548 54.639 54.000 0.152 0.000 0.847 188 D CB -0.317 40.644 40.800 0.268 0.000 0.942 188 D HN 0.256 nan 8.370 nan 0.000 0.467 189 L N -0.139 121.210 121.223 0.209 0.000 2.027 189 L HA -0.094 4.238 4.340 -0.012 0.000 0.206 189 L C 2.139 179.019 176.870 0.016 0.000 1.074 189 L CA 0.925 55.834 54.840 0.114 0.000 0.745 189 L CB -0.055 42.103 42.059 0.164 0.000 0.898 189 L HN 0.023 nan 8.230 nan 0.000 0.433 190 L N -0.955 120.325 121.223 0.095 0.000 2.141 190 L HA -0.190 4.142 4.340 -0.012 0.000 0.209 190 L C 2.414 179.317 176.870 0.056 0.000 1.094 190 L CA 1.527 56.420 54.840 0.088 0.000 0.763 190 L CB -0.766 41.371 42.059 0.129 0.000 0.908 190 L HN 0.276 nan 8.230 nan 0.000 0.437 191 T N -0.257 114.329 114.554 0.053 0.000 2.777 191 T HA -0.129 4.213 4.350 -0.012 0.000 0.266 191 T C 2.026 176.743 174.700 0.028 0.000 1.040 191 T CA 1.238 63.361 62.100 0.039 0.000 1.141 191 T CB -0.198 68.691 68.868 0.035 0.000 0.868 191 T HN 0.434 nan 8.240 nan 0.000 0.444 192 A N 1.142 123.978 122.820 0.026 0.000 1.933 192 A HA 0.021 4.333 4.320 -0.012 0.000 0.218 192 A C 2.216 179.818 177.584 0.029 0.000 1.175 192 A CA 1.114 53.163 52.037 0.019 0.000 0.628 192 A CB -0.700 18.327 19.000 0.045 0.000 0.814 192 A HN 0.403 nan 8.150 nan 0.000 0.444 193 L N -0.093 121.137 121.223 0.012 0.000 2.109 193 L HA -0.104 4.229 4.340 -0.012 0.000 0.207 193 L C 1.516 178.421 176.870 0.057 0.000 1.086 193 L CA 2.229 57.092 54.840 0.039 0.000 0.760 193 L CB -0.549 41.532 42.059 0.037 0.000 0.910 193 L HN 0.291 nan 8.230 nan 0.000 0.437 194 D N -0.019 120.409 120.400 0.047 0.000 2.149 194 D HA -0.160 4.473 4.640 -0.012 0.000 0.198 194 D C 2.173 178.498 176.300 0.042 0.000 0.990 194 D CA 1.502 55.529 54.000 0.045 0.000 0.839 194 D CB -0.134 40.689 40.800 0.039 0.000 0.948 194 D HN 0.501 nan 8.370 nan 0.000 0.460 195 A N 0.768 123.610 122.820 0.036 0.000 1.929 195 A HA 0.092 4.405 4.320 -0.012 0.000 0.216 195 A C 2.282 179.891 177.584 0.043 0.000 1.176 195 A CA 1.716 53.772 52.037 0.031 0.000 0.628 195 A CB -0.523 18.488 19.000 0.018 0.000 0.816 195 A HN 0.215 nan 8.150 nan 0.000 0.444 196 A N -0.718 122.137 122.820 0.058 0.000 1.933 196 A HA -0.097 4.216 4.320 -0.012 0.000 0.218 196 A C 2.452 180.089 177.584 0.088 0.000 1.175 196 A CA 2.059 54.145 52.037 0.081 0.000 0.628 196 A CB -0.898 18.165 19.000 0.104 0.000 0.814 196 A HN 0.526 nan 8.150 nan 0.000 0.444 197 S N -0.600 115.147 115.700 0.079 0.000 2.382 197 S HA -0.039 4.424 4.470 -0.012 0.000 0.228 197 S C 2.009 176.649 174.600 0.067 0.000 1.027 197 S CA 1.737 59.983 58.200 0.076 0.000 0.991 197 S CB -0.659 62.579 63.200 0.063 0.000 0.823 197 S HN 0.695 nan 8.310 nan 0.000 0.469 198 G N 2.355 111.187 108.800 0.052 0.000 2.453 198 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.215 198 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.215 198 G C 1.445 176.365 174.900 0.033 0.000 1.201 198 G CA 1.070 46.193 45.100 0.039 0.000 0.784 198 G HN 0.725 nan 8.290 nan 0.000 0.545 199 I N -1.394 119.194 120.570 0.029 0.000 2.394 199 I HA -0.007 4.156 4.170 -0.012 0.000 0.251 199 I C 2.566 178.698 176.117 0.026 0.000 1.136 199 I CA 1.789 63.092 61.300 0.006 0.000 1.425 199 I CB -0.361 37.637 38.000 -0.003 0.000 1.079 199 I HN 0.182 nan 8.210 nan 0.000 0.425 200 S N 1.899 117.655 115.700 0.094 0.000 2.368 200 S HA -0.250 4.213 4.470 -0.012 0.000 0.225 200 S C 1.942 176.619 174.600 0.128 0.000 1.030 200 S CA 2.139 60.443 58.200 0.174 0.000 0.999 200 S CB -0.645 62.675 63.200 0.200 0.000 0.844 200 S HN 0.674 nan 8.310 nan 0.000 0.459 201 N N 2.233 120.988 118.700 0.091 0.000 2.084 201 N HA -0.106 4.627 4.740 -0.012 0.000 0.190 201 N C 1.792 177.338 175.510 0.060 0.000 1.030 201 N CA 1.657 54.754 53.050 0.079 0.000 0.849 201 N CB -0.641 37.884 38.487 0.065 0.000 1.012 201 N HN 0.503 nan 8.380 nan 0.000 0.423 202 N N 0.345 119.062 118.700 0.029 0.000 2.104 202 N HA -0.162 4.571 4.740 -0.012 0.000 0.190 202 N C 1.497 177.003 175.510 -0.007 0.000 1.024 202 N CA 1.499 54.554 53.050 0.008 0.000 0.853 202 N CB -0.315 38.154 38.487 -0.031 0.000 1.008 202 N HN 0.357 nan 8.380 nan 0.000 0.424 203 A N 0.467 123.230 122.820 -0.094 0.000 1.865 203 A HA -0.111 4.202 4.320 -0.012 0.000 0.217 203 A C 2.554 180.159 177.584 0.036 0.000 1.191 203 A CA 2.118 54.046 52.037 -0.181 0.000 0.623 203 A CB -0.990 17.627 19.000 -0.639 0.000 0.826 203 A HN 0.441 nan 8.150 nan 0.000 0.444 204 S N -0.382 115.358 115.700 0.067 0.000 2.370 204 S HA -0.168 4.295 4.470 -0.012 0.000 0.226 204 S C 2.312 177.023 174.600 0.185 0.000 1.033 204 S CA 1.512 59.809 58.200 0.162 0.000 1.011 204 S CB -0.457 62.844 63.200 0.168 0.000 0.852 204 S HN 0.711 nan 8.310 nan 0.000 0.457 205 S N 0.161 115.956 115.700 0.158 0.000 2.383 205 S HA -0.174 4.288 4.470 -0.012 0.000 0.229 205 S C 1.682 176.409 174.600 0.211 0.000 1.030 205 S CA 1.229 59.521 58.200 0.154 0.000 1.002 205 S CB -0.491 62.778 63.200 0.115 0.000 0.829 205 S HN 0.659 nan 8.310 nan 0.000 0.467 206 Y N 1.354 121.731 120.300 0.128 0.000 2.242 206 Y HA 0.130 4.673 4.550 -0.012 0.000 0.291 206 Y C 1.745 177.853 175.900 0.346 0.000 1.137 206 Y CA 1.477 59.697 58.100 0.199 0.000 1.181 206 Y CB -0.117 38.436 38.460 0.155 0.000 0.989 206 Y HN 0.233 nan 8.280 nan 0.000 0.527 207 L N -0.005 121.534 121.223 0.527 0.000 2.610 207 L HA -0.007 4.326 4.340 -0.012 0.000 0.232 207 L C 2.489 179.683 176.870 0.539 0.000 1.149 207 L CA 0.464 55.610 54.840 0.510 0.000 0.872 207 L CB -0.605 41.573 42.059 0.197 0.000 0.992 207 L HN 0.328 nan 8.230 nan 0.000 0.447 208 A N -0.280 122.733 122.820 0.322 0.000 1.873 208 A HA -0.013 4.299 4.320 -0.012 0.000 0.215 208 A C 1.132 178.804 177.584 0.148 0.000 1.186 208 A CA 0.889 53.051 52.037 0.208 0.000 0.616 208 A CB -0.188 18.892 19.000 0.132 0.000 0.823 208 A HN 0.127 nan 8.150 nan 0.000 0.442 209 V N 1.650 121.617 119.914 0.089 0.000 2.398 209 V HA 0.258 4.370 4.120 -0.012 0.000 0.286 209 V C -1.129 174.823 176.094 -0.237 0.000 1.026 209 V CA -0.930 61.330 62.300 -0.066 0.000 0.868 209 V CB 1.244 33.013 31.823 -0.089 0.000 0.982 209 V HN 0.332 nan 8.190 nan 0.000 0.443 210 D N 3.954 124.032 120.400 -0.537 0.000 2.424 210 D HA 0.484 5.117 4.640 -0.012 0.000 0.244 210 D C 0.408 176.144 176.300 -0.938 0.000 1.134 210 D CA 0.573 53.831 54.000 -1.237 0.000 0.881 210 D CB 0.758 40.993 40.800 -0.942 0.000 1.191 210 D HN 0.785 nan 8.370 nan 0.000 0.445 211 K N 2.475 122.163 120.400 -1.186 0.000 2.723 211 K HA 0.376 4.688 4.320 -0.012 0.000 0.229 211 K C -2.330 173.969 176.600 -0.502 0.000 1.022 211 K CA -1.207 54.741 56.287 -0.565 0.000 1.045 211 K CB 1.166 33.532 32.500 -0.223 0.000 1.227 211 K HN 0.157 nan 8.250 nan 0.000 0.516 212 P HA -0.197 nan 4.420 nan 0.000 0.217 212 P C 0.519 177.717 177.300 -0.170 0.000 1.151 212 P CA 1.501 64.097 63.100 -0.841 0.000 0.849 212 P CB 0.367 31.615 31.700 -0.752 0.000 0.787 213 D N -1.211 119.139 120.400 -0.084 0.000 2.358 213 D HA 0.115 4.748 4.640 -0.012 0.000 0.224 213 D C 0.639 177.023 176.300 0.140 0.000 1.123 213 D CA -0.253 53.774 54.000 0.045 0.000 0.833 213 D CB -0.771 40.033 40.800 0.007 0.000 0.946 213 D HN -0.089 nan 8.370 nan 0.000 0.505 214 G N 1.028 109.976 108.800 0.247 0.000 2.254 214 G HA2 -0.087 3.866 3.960 -0.012 0.000 0.253 214 G HA3 -0.087 3.866 3.960 -0.012 0.000 0.253 214 G C 0.698 175.835 174.900 0.395 0.000 1.246 214 G CA -0.220 45.129 45.100 0.414 0.000 0.946 214 G HN 0.305 nan 8.290 nan 0.000 0.474 215 Q N 2.475 122.436 119.800 0.270 0.000 2.016 215 Q HA -0.139 4.193 4.340 -0.012 0.000 0.200 215 Q C 2.521 178.575 176.000 0.090 0.000 0.978 215 Q CA 1.225 57.109 55.803 0.136 0.000 0.833 215 Q CB -0.070 28.713 28.738 0.074 0.000 0.895 215 Q HN 0.715 nan 8.270 nan 0.000 0.427 216 R N -0.773 119.804 120.500 0.127 0.000 2.094 216 R HA -0.242 4.090 4.340 -0.012 0.000 0.239 216 R C 2.280 178.696 176.300 0.192 0.000 1.137 216 R CA 1.935 58.035 56.100 0.002 0.000 0.943 216 R CB -0.561 29.544 30.300 -0.324 0.000 0.850 216 R HN 0.423 nan 8.270 nan 0.000 0.433 217 Y N 1.055 121.557 120.300 0.336 0.000 2.145 217 Y HA -0.253 4.290 4.550 -0.012 0.000 0.286 217 Y C 2.583 178.602 175.900 0.199 0.000 1.145 217 Y CA 2.192 60.526 58.100 0.388 0.000 1.148 217 Y CB -0.318 38.402 38.460 0.433 0.000 0.981 217 Y HN 0.028 nan 8.280 nan 0.000 0.507 218 R N -0.155 120.485 120.500 0.232 0.000 2.103 218 R HA -0.198 4.134 4.340 -0.012 0.000 0.242 218 R C 2.306 178.479 176.300 -0.210 0.000 1.142 218 R CA 2.001 58.130 56.100 0.048 0.000 0.960 218 R CB -0.539 29.826 30.300 0.108 0.000 0.858 218 R HN 0.360 nan 8.270 nan 0.000 0.439 219 S N -0.350 115.125 115.700 -0.376 0.000 2.359 219 S HA -0.174 4.289 4.470 -0.012 0.000 0.223 219 S C 1.288 175.359 174.600 -0.881 0.000 1.039 219 S CA 1.791 59.514 58.200 -0.795 0.000 1.042 219 S CB -0.284 62.160 63.200 -1.260 0.000 0.915 219 S HN 0.587 nan 8.310 nan 0.000 0.439 220 W N -1.230 119.866 121.300 -0.340 0.000 3.013 220 W HA 0.405 5.058 4.660 -0.012 0.000 0.280 220 W C 0.774 176.802 176.519 -0.817 0.000 1.249 220 W CA -0.539 56.457 57.345 -0.581 0.000 1.577 220 W CB 0.163 29.182 29.460 -0.735 0.000 1.057 220 W HN 0.158 nan 8.180 nan 0.000 0.613 221 F N -0.062 119.705 119.950 -0.305 0.000 2.767 221 F HA 0.487 5.006 4.527 -0.012 0.000 0.323 221 F C 1.575 177.141 175.800 -0.390 0.000 1.091 221 F CA 0.015 57.716 58.000 -0.498 0.000 1.192 221 F CB -0.275 38.142 39.000 -0.971 0.000 1.056 221 F HN -0.071 nan 8.300 nan 0.000 0.571 222 G N 1.216 109.911 108.800 -0.174 0.000 2.553 222 G HA2 -0.019 3.934 3.960 -0.012 0.000 0.242 222 G HA3 -0.019 3.934 3.960 -0.012 0.000 0.242 222 G C 0.162 175.126 174.900 0.106 0.000 1.277 222 G CA -0.531 44.549 45.100 -0.033 0.000 0.910 222 G HN 0.704 nan 8.290 nan 0.000 0.576 223 A N -0.486 122.418 122.820 0.141 0.000 2.546 223 A HA 0.466 4.779 4.320 -0.012 0.000 0.243 223 A C 0.163 177.953 177.584 0.344 0.000 1.063 223 A CA 0.832 53.001 52.037 0.220 0.000 0.757 223 A CB -0.111 18.975 19.000 0.142 0.000 0.991 223 A HN 1.916 nan 8.150 nan 0.000 0.503 224 Y N 3.426 123.917 120.300 0.318 0.000 2.511 224 Y HA 0.360 4.902 4.550 -0.012 0.000 0.332 224 Y C 0.697 176.724 175.900 0.211 0.000 1.177 224 Y CA 1.129 59.442 58.100 0.355 0.000 1.422 224 Y CB 0.527 39.140 38.460 0.255 0.000 1.271 224 Y HN 0.871 nan 8.280 nan 0.000 0.550 225 S N 1.932 117.276 115.700 -0.593 0.000 2.556 225 S HA 0.314 4.776 4.470 -0.012 0.000 0.271 225 S C 0.445 174.479 174.600 -0.942 0.000 1.135 225 S CA -0.315 57.504 58.200 -0.636 0.000 0.858 225 S CB 1.097 64.186 63.200 -0.186 0.000 1.114 225 S HN 0.865 nan 8.310 nan 0.000 0.468 226 S N 1.672 117.031 115.700 -0.568 0.000 2.368 226 S HA -0.080 4.382 4.470 -0.012 0.000 0.225 226 S C 2.053 176.577 174.600 -0.125 0.000 1.030 226 S CA 1.027 59.057 58.200 -0.283 0.000 0.999 226 S CB -1.227 61.933 63.200 -0.067 0.000 0.844 226 S HN 1.353 nan 8.310 nan 0.000 0.459 227 A N 2.347 125.104 122.820 -0.104 0.000 1.902 227 A HA -0.021 4.292 4.320 -0.012 0.000 0.217 227 A C 2.440 180.005 177.584 -0.031 0.000 1.181 227 A CA 1.337 53.347 52.037 -0.045 0.000 0.623 227 A CB -0.588 18.388 19.000 -0.039 0.000 0.818 227 A HN 0.579 nan 8.150 nan 0.000 0.443 228 R N -1.873 118.597 120.500 -0.051 0.000 2.073 228 R HA -0.129 4.203 4.340 -0.012 0.000 0.229 228 R C 2.148 178.479 176.300 0.051 0.000 1.120 228 R CA 1.164 57.263 56.100 -0.001 0.000 0.967 228 R CB -0.383 29.943 30.300 0.043 0.000 0.862 228 R HN 0.828 nan 8.270 nan 0.000 0.436 229 W N 2.550 123.743 121.300 -0.177 0.000 2.318 229 W HA -0.261 4.392 4.660 -0.012 0.000 0.313 229 W C 1.355 177.811 176.519 -0.105 0.000 1.221 229 W CA 2.035 59.253 57.345 -0.212 0.000 1.266 229 W CB -0.493 28.780 29.460 -0.312 0.000 1.150 229 W HN 0.100 nan 8.180 nan 0.000 0.496 230 D N -0.017 120.509 120.400 0.210 0.000 2.144 230 D HA -0.249 4.384 4.640 -0.012 0.000 0.199 230 D C 2.041 178.362 176.300 0.035 0.000 0.984 230 D CA 1.737 55.822 54.000 0.141 0.000 0.834 230 D CB -0.268 40.584 40.800 0.087 0.000 0.955 230 D HN 0.094 nan 8.370 nan 0.000 0.465 231 Q N 0.122 119.908 119.800 -0.024 0.000 2.050 231 Q HA -0.005 4.328 4.340 -0.012 0.000 0.202 231 Q C 1.946 177.863 176.000 -0.138 0.000 0.980 231 Q CA 2.087 57.845 55.803 -0.075 0.000 0.840 231 Q CB -0.698 27.983 28.738 -0.094 0.000 0.898 231 Q HN 0.261 nan 8.270 nan 0.000 0.424 232 A N 0.276 122.936 122.820 -0.265 0.000 1.933 232 A HA -0.228 4.084 4.320 -0.012 0.000 0.218 232 A C 2.053 179.578 177.584 -0.097 0.000 1.175 232 A CA 1.708 53.499 52.037 -0.409 0.000 0.628 232 A CB -0.748 17.755 19.000 -0.828 0.000 0.814 232 A HN 0.609 nan 8.150 nan 0.000 0.444 233 E N -0.688 119.473 120.200 -0.064 0.000 2.031 233 E HA -0.167 4.175 4.350 -0.012 0.000 0.193 233 E C 2.035 178.702 176.600 0.112 0.000 0.994 233 E CA 1.747 58.197 56.400 0.083 0.000 0.800 233 E CB -0.209 29.581 29.700 0.151 0.000 0.752 233 E HN 0.542 nan 8.360 nan 0.000 0.447 234 T N 1.397 115.987 114.554 0.059 0.000 2.635 234 T HA -0.186 4.157 4.350 -0.012 0.000 0.267 234 T C 1.597 176.312 174.700 0.026 0.000 1.040 234 T CA 1.591 63.716 62.100 0.042 0.000 1.156 234 T CB -0.481 68.396 68.868 0.014 0.000 0.863 234 T HN 0.193 nan 8.240 nan 0.000 0.430 235 N N 0.734 119.424 118.700 -0.017 0.000 2.061 235 N HA -0.055 4.678 4.740 -0.012 0.000 0.193 235 N C 1.505 176.952 175.510 -0.105 0.000 1.030 235 N CA 1.182 54.174 53.050 -0.097 0.000 0.856 235 N CB -0.647 37.768 38.487 -0.121 0.000 1.023 235 N HN 0.344 nan 8.380 nan 0.000 0.424 236 F N 0.827 120.805 119.950 0.046 0.000 2.293 236 F HA -0.031 4.488 4.527 -0.012 0.000 0.297 236 F C 2.543 178.388 175.800 0.075 0.000 1.089 236 F CA 0.909 58.960 58.000 0.086 0.000 1.377 236 F CB -0.368 38.704 39.000 0.119 0.000 1.051 236 F HN 0.068 nan 8.300 nan 0.000 0.511 237 S N -0.540 115.292 115.700 0.220 0.000 2.436 237 S HA -0.111 4.352 4.470 -0.012 0.000 0.228 237 S C 1.871 176.529 174.600 0.096 0.000 1.014 237 S CA 0.619 58.909 58.200 0.151 0.000 0.950 237 S CB -0.351 62.923 63.200 0.122 0.000 0.784 237 S HN 0.335 nan 8.310 nan 0.000 0.504 238 K N 0.802 121.241 120.400 0.065 0.000 2.103 238 K HA 0.173 4.486 4.320 -0.012 0.000 0.204 238 K C 1.937 178.561 176.600 0.039 0.000 1.052 238 K CA 1.364 57.675 56.287 0.039 0.000 0.945 238 K CB -0.354 32.154 32.500 0.014 0.000 0.722 238 K HN 0.397 nan 8.250 nan 0.000 0.443 239 I N 1.466 122.047 120.570 0.019 0.000 2.179 239 I HA -0.296 3.867 4.170 -0.012 0.000 0.242 239 I C 2.554 178.719 176.117 0.080 0.000 1.088 239 I CA 1.227 62.543 61.300 0.026 0.000 1.357 239 I CB -0.181 37.791 38.000 -0.046 0.000 1.051 239 I HN 0.127 nan 8.210 nan 0.000 0.409 240 K N 0.885 121.358 120.400 0.122 0.000 2.063 240 K HA -0.298 4.015 4.320 -0.012 0.000 0.208 240 K C 1.770 178.407 176.600 0.062 0.000 1.048 240 K CA 2.405 58.761 56.287 0.115 0.000 0.928 240 K CB -0.214 32.370 32.500 0.142 0.000 0.713 240 K HN 0.246 nan 8.250 nan 0.000 0.442 241 D N -0.252 120.175 120.400 0.046 0.000 2.117 241 D HA -0.102 4.530 4.640 -0.012 0.000 0.197 241 D C 1.706 177.979 176.300 -0.045 0.000 0.987 241 D CA 1.397 55.402 54.000 0.009 0.000 0.829 241 D CB -0.002 40.807 40.800 0.016 0.000 0.961 241 D HN 0.343 nan 8.370 nan 0.000 0.460 242 A N -0.009 122.782 122.820 -0.048 0.000 1.933 242 A HA -0.092 4.221 4.320 -0.012 0.000 0.218 242 A C 2.342 179.841 177.584 -0.142 0.000 1.175 242 A CA 1.002 52.941 52.037 -0.163 0.000 0.628 242 A CB -0.728 18.249 19.000 -0.039 0.000 0.814 242 A HN 0.379 nan 8.150 nan 0.000 0.444 243 I N -0.408 120.147 120.570 -0.026 0.000 2.252 243 I HA -0.201 3.962 4.170 -0.012 0.000 0.245 243 I C 1.534 177.647 176.117 -0.006 0.000 1.102 243 I CA 1.530 62.841 61.300 0.017 0.000 1.385 243 I CB -0.169 37.873 38.000 0.070 0.000 1.064 243 I HN 0.229 nan 8.210 nan 0.000 0.414 244 D N -0.180 120.212 120.400 -0.014 0.000 2.338 244 D HA 0.022 4.655 4.640 -0.012 0.000 0.208 244 D C 0.934 177.209 176.300 -0.041 0.000 0.997 244 D CA 0.685 54.678 54.000 -0.011 0.000 0.880 244 D CB 0.059 40.865 40.800 0.010 0.000 0.980 244 D HN 0.303 nan 8.370 nan 0.000 0.509 245 N N 0.094 118.747 118.700 -0.078 0.000 2.184 245 N HA 0.050 4.783 4.740 -0.012 0.000 0.234 245 N C -0.211 175.203 175.510 -0.162 0.000 1.282 245 N CA -0.075 52.920 53.050 -0.091 0.000 0.877 245 N CB 1.594 40.046 38.487 -0.058 0.000 1.184 245 N HN -0.072 nan 8.380 nan 0.000 0.510 246 K N 1.456 121.698 120.400 -0.263 0.000 2.318 246 K HA 0.461 4.773 4.320 -0.012 0.000 0.249 246 K C -2.681 173.675 176.600 -0.407 0.000 0.942 246 K CA -1.933 54.078 56.287 -0.459 0.000 0.808 246 K CB 2.157 34.077 32.500 -0.966 0.000 1.189 246 K HN -0.142 nan 8.250 nan 0.000 0.428 247 P HA 0.163 nan 4.420 nan 0.000 0.269 247 P C -0.465 176.677 177.300 -0.263 0.000 1.263 247 P CA 0.009 62.976 63.100 -0.222 0.000 0.813 247 P CB 0.200 31.828 31.700 -0.121 0.000 0.868 248 L N 3.595 124.649 121.223 -0.283 0.000 2.325 248 L HA 0.501 4.833 4.340 -0.012 0.000 0.279 248 L C 0.645 177.250 176.870 -0.442 0.000 1.054 248 L CA -0.251 54.363 54.840 -0.377 0.000 0.804 248 L CB 1.360 43.197 42.059 -0.371 0.000 1.200 248 L HN 0.216 nan 8.230 nan 0.000 0.436 249 T N 2.158 116.370 114.554 -0.571 0.000 2.840 249 T HA 0.548 4.891 4.350 -0.012 0.000 0.287 249 T C -0.746 173.539 174.700 -0.693 0.000 0.991 249 T CA -0.356 61.436 62.100 -0.513 0.000 0.964 249 T CB 0.737 69.406 68.868 -0.331 0.000 0.954 249 T HN 0.087 nan 8.240 nan 0.000 0.438 250 F N 2.206 121.980 119.950 -0.294 0.000 2.436 250 F HA 0.478 4.997 4.527 -0.013 0.000 0.340 250 F C 0.563 176.306 175.800 -0.096 0.000 1.113 250 F CA -0.985 56.899 58.000 -0.194 0.000 1.022 250 F CB 1.320 40.260 39.000 -0.100 0.000 1.128 250 F HN 0.412 nan 8.300 nan 0.000 0.466 251 D N 2.166 122.562 120.400 -0.006 0.000 2.505 251 D HA 0.286 4.919 4.640 -0.012 0.000 0.249 251 D C -0.565 175.815 176.300 0.133 0.000 1.082 251 D CA -0.331 53.664 54.000 -0.009 0.000 0.839 251 D CB 1.960 42.591 40.800 -0.281 0.000 1.317 251 D HN 0.625 nan 8.370 nan 0.000 0.497 252 c N 2.440 121.165 118.600 0.208 0.000 2.778 252 c HA 0.082 4.645 4.570 -0.012 0.000 0.294 252 c C 2.216 176.444 174.090 0.230 0.000 1.331 252 c CA -0.039 56.461 56.329 0.285 0.000 1.741 252 c CB -1.571 41.106 42.510 0.279 0.000 2.106 252 c HN 0.649 nan 8.230 nan 0.000 0.603 253 S N -0.776 115.053 115.700 0.214 0.000 2.436 253 S HA -0.078 4.385 4.470 -0.012 0.000 0.228 253 S C 0.917 175.647 174.600 0.217 0.000 1.014 253 S CA 0.189 58.506 58.200 0.195 0.000 0.950 253 S CB -0.550 62.774 63.200 0.205 0.000 0.784 253 S HN 0.641 nan 8.310 nan 0.000 0.504 254 c N 3.646 122.416 118.600 0.282 0.000 2.592 254 c HA 0.319 4.882 4.570 -0.012 0.000 0.408 254 c C 1.022 175.227 174.090 0.192 0.000 1.436 254 c CA -0.185 56.320 56.329 0.293 0.000 1.595 254 c CB -0.594 42.161 42.510 0.409 0.000 2.487 254 c HN 0.392 nan 8.230 nan 0.000 0.610 255 K N 4.184 124.650 120.400 0.110 0.000 2.537 255 K HA 0.178 4.491 4.320 -0.012 0.000 0.206 255 K C 0.466 177.038 176.600 -0.046 0.000 1.041 255 K CA 0.029 56.344 56.287 0.048 0.000 1.090 255 K CB 0.215 32.739 32.500 0.039 0.000 0.833 255 K HN 0.738 nan 8.250 nan 0.000 0.493 256 Q N 0.424 120.146 119.800 -0.130 0.000 2.368 256 Q HA 0.085 4.418 4.340 -0.012 0.000 0.237 256 Q C 1.394 177.133 176.000 -0.434 0.000 0.987 256 Q CA 0.100 55.657 55.803 -0.410 0.000 0.896 256 Q CB 1.200 29.419 28.738 -0.865 0.000 1.241 256 Q HN 0.173 nan 8.270 nan 0.000 0.485 257 S N 0.880 116.309 115.700 -0.453 0.000 2.382 257 S HA -0.137 4.325 4.470 -0.012 0.000 0.228 257 S C 0.953 175.429 174.600 -0.207 0.000 1.027 257 S CA 0.981 59.030 58.200 -0.251 0.000 0.991 257 S CB -0.628 62.480 63.200 -0.153 0.000 0.823 257 S HN 0.538 nan 8.310 nan 0.000 0.469 258 Y N -0.509 119.784 120.300 -0.013 0.000 2.219 258 Y HA 0.544 5.087 4.550 -0.012 0.000 0.375 258 Y C 1.428 177.325 175.900 -0.004 0.000 1.333 258 Y CA -1.520 56.583 58.100 0.005 0.000 1.799 258 Y CB -0.590 37.887 38.460 0.029 0.000 1.611 258 Y HN -0.053 nan 8.280 nan 0.000 0.635 259 F N 0.073 120.178 119.950 0.257 0.000 2.094 259 F HA 0.369 4.889 4.527 -0.012 0.000 0.291 259 F C 1.172 177.062 175.800 0.149 0.000 1.109 259 F CA 1.567 59.649 58.000 0.137 0.000 1.221 259 F CB -0.198 38.811 39.000 0.016 0.000 1.014 259 F HN 0.696 nan 8.300 nan 0.000 0.473 260 A N -1.799 121.238 122.820 0.362 0.000 2.566 260 A HA 0.594 4.907 4.320 -0.012 0.000 0.290 260 A C -2.061 175.664 177.584 0.235 0.000 1.071 260 A CA -0.500 51.663 52.037 0.211 0.000 0.658 260 A CB 0.610 19.651 19.000 0.068 0.000 1.285 260 A HN 0.295 nan 8.150 nan 0.000 0.427 261 Y N -1.701 118.657 120.300 0.098 0.000 2.638 261 Y HA 0.815 5.357 4.550 -0.013 0.000 0.335 261 Y C -0.806 175.106 175.900 0.020 0.000 1.155 261 Y CA -1.007 57.063 58.100 -0.049 0.000 1.046 261 Y CB 1.230 39.584 38.460 -0.176 0.000 1.303 261 Y HN 1.590 nan 8.280 nan 0.000 0.460 262 V N -1.148 118.765 119.914 -0.001 0.000 3.049 262 V HA 0.587 4.700 4.120 -0.012 0.000 0.309 262 V C -1.950 174.052 176.094 -0.154 0.000 1.148 262 V CA -1.379 60.927 62.300 0.009 0.000 0.990 262 V CB 1.900 33.591 31.823 -0.219 0.000 1.039 262 V HN 0.830 nan 8.190 nan 0.000 0.430 263 Y N 3.390 123.827 120.300 0.229 0.000 2.454 263 Y HA 0.500 5.043 4.550 -0.012 0.000 0.345 263 Y C -1.460 174.556 175.900 0.193 0.000 0.970 263 Y CA -2.071 56.115 58.100 0.144 0.000 1.204 263 Y CB 1.713 40.262 38.460 0.148 0.000 1.122 263 Y HN 0.505 nan 8.280 nan 0.000 0.514 264 P HA -0.171 nan 4.420 nan 0.000 0.225 264 P C 0.500 177.952 177.300 0.255 0.000 1.148 264 P CA 1.389 64.588 63.100 0.165 0.000 0.779 264 P CB 0.474 32.179 31.700 0.010 0.000 0.780 265 D N -0.986 119.524 120.400 0.184 0.000 2.368 265 D HA 0.037 4.670 4.640 -0.012 0.000 0.218 265 D C 0.280 176.603 176.300 0.037 0.000 1.112 265 D CA 0.180 54.231 54.000 0.084 0.000 0.834 265 D CB 0.004 40.834 40.800 0.049 0.000 0.953 265 D HN 0.116 nan 8.370 nan 0.000 0.505 266 Q N 1.304 121.164 119.800 0.100 0.000 2.965 266 Q HA 0.264 4.597 4.340 -0.012 0.000 0.288 266 Q C -2.452 173.399 176.000 -0.249 0.000 0.974 266 Q CA -1.701 54.093 55.803 -0.017 0.000 0.849 266 Q CB 1.803 30.598 28.738 0.095 0.000 1.280 266 Q HN 0.180 nan 8.270 nan 0.000 0.441 267 P HA -0.014 nan 4.420 nan 0.000 0.275 267 P C -0.999 175.821 177.300 -0.800 0.000 1.228 267 P CA -0.062 62.152 63.100 -1.477 0.000 0.786 267 P CB 0.594 31.168 31.700 -1.877 0.000 0.927 268 Y N 0.961 120.895 120.300 -0.609 0.000 2.638 268 Y HA 0.347 4.889 4.550 -0.012 0.000 0.367 268 Y C 0.930 176.501 175.900 -0.549 0.000 1.001 268 Y CA -0.437 57.113 58.100 -0.917 0.000 1.133 268 Y CB 0.847 38.948 38.460 -0.598 0.000 1.199 268 Y HN 0.194 nan 8.280 nan 0.000 0.642 269 K N 1.752 122.002 120.400 -0.251 0.000 2.281 269 K HA 0.614 4.927 4.320 -0.012 0.000 0.272 269 K C -1.214 175.314 176.600 -0.120 0.000 1.048 269 K CA -0.465 55.685 56.287 -0.228 0.000 0.898 269 K CB 0.789 33.152 32.500 -0.228 0.000 1.128 269 K HN 0.194 nan 8.250 nan 0.000 0.460 270 V N 5.548 125.266 119.914 -0.327 0.000 2.394 270 V HA 0.273 4.386 4.120 -0.012 0.000 0.282 270 V C -0.858 175.016 176.094 -0.366 0.000 1.031 270 V CA -0.769 61.412 62.300 -0.199 0.000 0.881 270 V CB 0.746 32.513 31.823 -0.093 0.000 0.982 270 V HN 0.605 nan 8.190 nan 0.000 0.451 271 Y N 4.919 125.029 120.300 -0.317 0.000 2.341 271 Y HA 0.565 5.107 4.550 -0.013 0.000 0.340 271 Y C 0.147 175.862 175.900 -0.308 0.000 0.997 271 Y CA -0.558 57.278 58.100 -0.439 0.000 1.149 271 Y CB 1.093 38.831 38.460 -1.204 0.000 1.171 271 Y HN 0.444 nan 8.280 nan 0.000 0.494 272 L N 4.203 125.393 121.223 -0.056 0.000 2.275 272 L HA 0.494 4.827 4.340 -0.012 0.000 0.288 272 L C -0.403 176.531 176.870 0.108 0.000 1.046 272 L CA -0.388 54.366 54.840 -0.144 0.000 0.805 272 L CB 0.553 42.356 42.059 -0.426 0.000 1.193 272 L HN 0.699 nan 8.230 nan 0.000 0.426 273 c N 1.380 120.050 118.600 0.117 0.000 2.451 273 c HA 0.291 4.853 4.570 -0.012 0.000 0.391 273 c C 1.902 176.092 174.090 0.168 0.000 1.286 273 c CA -0.837 55.604 56.329 0.187 0.000 1.935 273 c CB 1.686 44.318 42.510 0.204 0.000 2.188 273 c HN 0.849 nan 8.230 nan 0.000 0.523 274 K N 0.588 121.070 120.400 0.136 0.000 2.074 274 K HA -0.145 4.168 4.320 -0.012 0.000 0.209 274 K C 1.982 178.586 176.600 0.006 0.000 1.048 274 K CA 1.876 58.254 56.287 0.152 0.000 0.926 274 K CB -0.301 32.223 32.500 0.040 0.000 0.713 274 K HN 0.511 nan 8.250 nan 0.000 0.444 275 S N 0.401 115.970 115.700 -0.218 0.000 2.474 275 S HA -0.092 4.370 4.470 -0.012 0.000 0.235 275 S C 1.404 175.617 174.600 -0.645 0.000 0.997 275 S CA 0.602 58.441 58.200 -0.601 0.000 0.949 275 S CB -0.239 62.264 63.200 -1.160 0.000 0.766 275 S HN 0.291 nan 8.310 nan 0.000 0.517 276 F N 0.808 120.471 119.950 -0.478 0.000 2.186 276 F HA -0.034 4.486 4.527 -0.012 0.000 0.299 276 F C 1.503 177.020 175.800 -0.471 0.000 1.090 276 F CA 1.092 58.834 58.000 -0.430 0.000 1.307 276 F CB -0.300 38.363 39.000 -0.561 0.000 1.019 276 F HN 0.240 nan 8.300 nan 0.000 0.489 277 W N -0.029 121.255 121.300 -0.027 0.000 2.418 277 W HA -0.054 4.599 4.660 -0.011 0.000 0.292 277 W C 2.416 178.842 176.519 -0.155 0.000 1.213 277 W CA 1.267 58.549 57.345 -0.106 0.000 1.283 277 W CB -1.108 28.357 29.460 0.008 0.000 1.119 277 W HN -0.242 nan 8.180 nan 0.000 0.542 278 T N 0.196 114.761 114.554 0.018 0.000 3.007 278 T HA 0.098 4.440 4.350 -0.012 0.000 0.270 278 T C 1.024 175.669 174.700 -0.093 0.000 1.107 278 T CA 0.752 62.826 62.100 -0.044 0.000 1.118 278 T CB -0.578 68.244 68.868 -0.077 0.000 0.889 278 T HN 0.071 nan 8.240 nan 0.000 0.506 279 A N 3.060 125.779 122.820 -0.167 0.000 2.407 279 A HA 0.483 4.796 4.320 -0.012 0.000 0.248 279 A C -2.083 175.427 177.584 -0.124 0.000 1.082 279 A CA -1.495 50.476 52.037 -0.110 0.000 0.785 279 A CB 0.156 19.114 19.000 -0.070 0.000 1.020 279 A HN 0.130 nan 8.150 nan 0.000 0.489 280 P HA 0.129 nan 4.420 nan 0.000 0.272 280 P C 0.959 178.203 177.300 -0.094 0.000 1.230 280 P CA -0.321 62.744 63.100 -0.058 0.000 0.788 280 P CB 0.715 32.404 31.700 -0.019 0.000 0.949 281 V N 0.590 120.454 119.914 -0.083 0.000 2.343 281 V HA -0.124 3.989 4.120 -0.012 0.000 0.247 281 V C 1.560 177.622 176.094 -0.054 0.000 1.051 281 V CA 2.583 64.831 62.300 -0.087 0.000 1.036 281 V CB -1.334 30.459 31.823 -0.050 0.000 0.654 281 V HN 0.836 nan 8.190 nan 0.000 0.451 282 T N -2.993 111.543 114.554 -0.031 0.000 2.907 282 T HA 0.743 5.086 4.350 -0.012 0.000 0.290 282 T C -0.059 174.636 174.700 -0.008 0.000 1.066 282 T CA -0.007 62.083 62.100 -0.016 0.000 1.012 282 T CB 2.295 71.157 68.868 -0.010 0.000 1.184 282 T HN 1.272 nan 8.240 nan 0.000 0.522 283 G N 0.709 109.508 108.800 -0.003 0.000 2.447 283 G HA2 0.127 4.079 3.960 -0.012 0.000 0.220 283 G HA3 0.127 4.079 3.960 -0.012 0.000 0.220 283 G C -0.483 174.428 174.900 0.020 0.000 1.261 283 G CA -0.466 44.637 45.100 0.005 0.000 1.000 283 G HN 1.196 nan 8.290 nan 0.000 0.515 284 S N 1.280 116.998 115.700 0.031 0.000 2.531 284 S HA 0.455 4.918 4.470 -0.012 0.000 0.279 284 S C 0.265 174.917 174.600 0.087 0.000 1.305 284 S CA 0.641 58.876 58.200 0.059 0.000 1.058 284 S CB 0.886 64.099 63.200 0.022 0.000 0.899 284 S HN 0.870 nan 8.310 nan 0.000 0.493 285 D N 1.509 121.980 120.400 0.118 0.000 2.686 285 D HA -0.137 4.495 4.640 -0.012 0.000 0.235 285 D C 0.325 176.686 176.300 0.103 0.000 1.160 285 D CA 1.128 55.137 54.000 0.015 0.000 0.645 285 D CB -1.480 39.340 40.800 0.034 0.000 1.039 285 D HN 0.635 nan 8.370 nan 0.000 0.423 286 S N -1.374 114.354 115.700 0.047 0.000 2.707 286 S HA 0.450 4.912 4.470 -0.012 0.000 0.276 286 S C 1.446 176.051 174.600 0.007 0.000 1.179 286 S CA -0.795 57.420 58.200 0.026 0.000 0.992 286 S CB 2.231 65.430 63.200 -0.002 0.000 1.030 286 S HN 0.185 nan 8.310 nan 0.000 0.554 287 R N 0.373 120.800 120.500 -0.122 0.000 2.081 287 R HA -0.073 4.260 4.340 -0.012 0.000 0.235 287 R C 2.549 178.895 176.300 0.076 0.000 1.131 287 R CA 1.396 57.366 56.100 -0.217 0.000 0.960 287 R CB -1.069 28.879 30.300 -0.587 0.000 0.856 287 R HN 0.813 nan 8.270 nan 0.000 0.436 288 A N 0.725 123.560 122.820 0.024 0.000 1.933 288 A HA -0.076 4.237 4.320 -0.012 0.000 0.218 288 A C 2.340 179.968 177.584 0.073 0.000 1.175 288 A CA 1.756 53.829 52.037 0.059 0.000 0.628 288 A CB -0.862 18.156 19.000 0.030 0.000 0.814 288 A HN 0.475 nan 8.150 nan 0.000 0.444 289 G N -1.560 107.265 108.800 0.041 0.000 2.408 289 G HA2 -0.035 3.918 3.960 -0.012 0.000 0.215 289 G HA3 -0.035 3.918 3.960 -0.012 0.000 0.215 289 G C 1.521 176.427 174.900 0.010 0.000 1.156 289 G CA 1.410 46.513 45.100 0.004 0.000 0.793 289 G HN 0.405 nan 8.290 nan 0.000 0.535 290 T N 1.534 116.120 114.554 0.052 0.000 2.720 290 T HA -0.077 4.266 4.350 -0.012 0.000 0.268 290 T C 2.360 177.143 174.700 0.139 0.000 1.037 290 T CA 0.927 63.075 62.100 0.079 0.000 1.144 290 T CB -0.159 68.879 68.868 0.284 0.000 0.864 290 T HN 0.239 nan 8.240 nan 0.000 0.444 291 I N 0.613 121.293 120.570 0.182 0.000 2.226 291 I HA -0.159 4.004 4.170 -0.012 0.000 0.245 291 I C 2.449 178.650 176.117 0.139 0.000 1.100 291 I CA 0.906 62.321 61.300 0.191 0.000 1.374 291 I CB -0.411 37.719 38.000 0.215 0.000 1.057 291 I HN 0.094 nan 8.210 nan 0.000 0.413 292 V N 0.413 120.390 119.914 0.105 0.000 2.295 292 V HA -0.353 3.760 4.120 -0.012 0.000 0.246 292 V C 2.451 178.524 176.094 -0.035 0.000 1.049 292 V CA 2.417 64.755 62.300 0.063 0.000 1.024 292 V CB -0.875 31.016 31.823 0.114 0.000 0.648 292 V HN 0.520 nan 8.190 nan 0.000 0.447 293 H N 0.449 119.433 119.070 -0.142 0.000 2.265 293 H HA -0.202 4.346 4.556 -0.012 0.000 0.295 293 H C 2.163 177.307 175.328 -0.307 0.000 1.084 293 H CA 2.358 58.255 56.048 -0.252 0.000 1.261 293 H CB -0.161 29.475 29.762 -0.211 0.000 1.360 293 H HN 0.379 nan 8.280 nan 0.000 0.487 294 A N 0.511 123.410 122.820 0.132 0.000 1.898 294 A HA -0.068 4.245 4.320 -0.012 0.000 0.216 294 A C 2.540 180.015 177.584 -0.181 0.000 1.181 294 A CA 1.366 53.469 52.037 0.111 0.000 0.620 294 A CB -0.746 18.325 19.000 0.117 0.000 0.819 294 A HN 0.491 nan 8.150 nan 0.000 0.442 295 L N 0.501 121.682 121.223 -0.071 0.000 2.141 295 L HA -0.169 4.163 4.340 -0.012 0.000 0.209 295 L C 2.981 179.786 176.870 -0.109 0.000 1.094 295 L CA 1.453 56.316 54.840 0.039 0.000 0.763 295 L CB -0.455 41.703 42.059 0.164 0.000 0.908 295 L HN 0.626 nan 8.230 nan 0.000 0.437 296 S N -1.418 114.092 115.700 -0.318 0.000 2.419 296 S HA -0.239 4.224 4.470 -0.012 0.000 0.235 296 S C 1.923 176.245 174.600 -0.464 0.000 1.019 296 S CA 0.933 58.846 58.200 -0.479 0.000 0.982 296 S CB -0.565 62.178 63.200 -0.761 0.000 0.789 296 S HN 0.461 nan 8.310 nan 0.000 0.490 297 H N 0.810 119.618 119.070 -0.436 0.000 2.353 297 H HA 0.136 4.684 4.556 -0.012 0.000 0.300 297 H C 0.108 175.246 175.328 -0.317 0.000 1.090 297 H CA 0.678 56.472 56.048 -0.423 0.000 1.327 297 H CB -0.732 28.726 29.762 -0.506 0.000 1.383 297 H HN 0.446 nan 8.280 nan 0.000 0.508 298 F N 2.168 122.120 119.950 0.003 0.000 2.607 298 F HA -0.064 4.456 4.527 -0.012 0.000 0.374 298 F C 1.755 177.506 175.800 -0.082 0.000 1.104 298 F CA -0.115 57.847 58.000 -0.064 0.000 1.296 298 F CB 0.251 39.168 39.000 -0.137 0.000 1.085 298 F HN 0.023 nan 8.300 nan 0.000 0.584 299 N N 1.540 120.309 118.700 0.115 0.000 2.289 299 N HA -0.114 4.619 4.740 -0.012 0.000 0.184 299 N C 1.864 177.382 175.510 0.013 0.000 1.016 299 N CA 1.408 54.477 53.050 0.031 0.000 0.872 299 N CB -0.247 38.249 38.487 0.015 0.000 0.973 299 N HN 0.525 nan 8.380 nan 0.000 0.433 300 V N -2.385 117.533 119.914 0.007 0.000 3.461 300 V HA 0.065 4.178 4.120 -0.012 0.000 0.267 300 V C 1.740 177.870 176.094 0.060 0.000 1.186 300 V CA 0.459 62.759 62.300 -0.000 0.000 1.154 300 V CB -0.474 31.309 31.823 -0.066 0.000 0.802 300 V HN -0.092 nan 8.190 nan 0.000 0.474 301 V N 0.537 120.504 119.914 0.088 0.000 3.263 301 V HA 0.548 4.661 4.120 -0.012 0.000 0.208 301 V C 2.284 178.365 176.094 -0.021 0.000 1.184 301 V CA 1.055 63.404 62.300 0.081 0.000 1.341 301 V CB -0.202 31.716 31.823 0.158 0.000 1.238 301 V HN 0.441 nan 8.190 nan 0.000 0.504 302 A N -1.084 121.679 122.820 -0.095 0.000 2.390 302 A HA 0.512 4.825 4.320 -0.012 0.000 0.225 302 A C 1.625 179.108 177.584 -0.168 0.000 1.232 302 A CA 0.854 52.784 52.037 -0.178 0.000 0.964 302 A CB 0.442 19.232 19.000 -0.350 0.000 1.064 302 A HN 1.620 nan 8.150 nan 0.000 0.525 303 G N 1.420 110.145 108.800 -0.125 0.000 2.249 303 G HA2 -0.236 3.716 3.960 -0.012 0.000 0.273 303 G HA3 -0.236 3.716 3.960 -0.012 0.000 0.273 303 G C 0.436 175.267 174.900 -0.114 0.000 1.036 303 G CA 0.901 45.948 45.100 -0.087 0.000 0.824 303 G HN 1.476 nan 8.290 nan 0.000 0.504 304 T N -2.037 112.394 114.554 -0.205 0.000 2.899 304 T HA 0.549 4.892 4.350 -0.012 0.000 0.295 304 T C 0.069 174.738 174.700 -0.052 0.000 1.033 304 T CA -0.249 61.719 62.100 -0.220 0.000 1.084 304 T CB 2.281 70.863 68.868 -0.476 0.000 0.979 304 T HN 0.125 nan 8.240 nan 0.000 0.532 305 D N 0.199 120.570 120.400 -0.047 0.000 2.487 305 D HA 0.330 4.963 4.640 -0.012 0.000 0.262 305 D C -0.560 175.755 176.300 0.025 0.000 1.130 305 D CA -0.527 53.478 54.000 0.007 0.000 1.038 305 D CB 1.126 41.904 40.800 -0.036 0.000 1.142 305 D HN 0.575 nan 8.370 nan 0.000 0.575 306 D N 0.881 121.285 120.400 0.005 0.000 2.736 306 D HA 0.205 4.837 4.640 -0.012 0.000 0.293 306 D C 1.166 177.307 176.300 -0.265 0.000 1.241 306 D CA -0.105 53.846 54.000 -0.083 0.000 0.965 306 D CB 0.364 41.218 40.800 0.091 0.000 0.992 306 D HN 0.170 nan 8.370 nan 0.000 0.510 307 L N -0.308 120.785 121.223 -0.217 0.000 2.156 307 L HA 0.161 4.494 4.340 -0.012 0.000 0.208 307 L C 1.391 178.102 176.870 -0.266 0.000 1.095 307 L CA 0.548 55.279 54.840 -0.183 0.000 0.770 307 L CB 0.039 42.038 42.059 -0.100 0.000 0.914 307 L HN 0.199 nan 8.230 nan 0.000 0.439 308 G N -2.150 106.406 108.800 -0.408 0.000 2.673 308 G HA2 0.534 4.486 3.960 -0.012 0.000 0.292 308 G HA3 0.534 4.486 3.960 -0.012 0.000 0.292 308 G C -2.115 172.500 174.900 -0.474 0.000 1.450 308 G CA -0.443 44.423 45.100 -0.390 0.000 0.837 308 G HN -0.189 nan 8.290 nan 0.000 0.505 309 Y N -0.226 120.130 120.300 0.094 0.000 2.425 309 Y HA 0.737 5.280 4.550 -0.012 0.000 0.344 309 Y C 0.671 176.653 175.900 0.136 0.000 0.969 309 Y CA -0.189 57.978 58.100 0.113 0.000 1.052 309 Y CB 2.431 40.937 38.460 0.078 0.000 1.215 309 Y HN 1.577 nan 8.280 nan 0.000 0.451 310 G N 1.838 110.862 108.800 0.374 0.000 2.675 310 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.686 310 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.686 310 G C 0.030 175.021 174.900 0.151 0.000 1.215 310 G CA -0.638 44.610 45.100 0.248 0.000 0.777 310 G HN 0.652 nan 8.290 nan 0.000 0.638 311 Q N 0.351 120.009 119.800 -0.237 0.000 2.096 311 Q HA -0.141 4.192 4.340 -0.012 0.000 0.204 311 Q C 3.158 179.187 176.000 0.048 0.000 0.982 311 Q CA 2.566 58.190 55.803 -0.298 0.000 0.850 311 Q CB -0.164 28.338 28.738 -0.394 0.000 0.901 311 Q HN 1.093 nan 8.270 nan 0.000 0.422 312 A N 1.782 124.612 122.820 0.017 0.000 1.858 312 A HA -0.252 4.061 4.320 -0.012 0.000 0.216 312 A C 1.934 179.549 177.584 0.052 0.000 1.190 312 A CA 1.698 53.751 52.037 0.026 0.000 0.617 312 A CB -0.919 18.092 19.000 0.018 0.000 0.827 312 A HN 0.447 nan 8.150 nan 0.000 0.443 313 N N 0.672 119.418 118.700 0.076 0.000 2.104 313 N HA -0.169 4.564 4.740 -0.012 0.000 0.190 313 N C 1.897 177.463 175.510 0.093 0.000 1.024 313 N CA 1.877 54.972 53.050 0.076 0.000 0.853 313 N CB -0.337 38.200 38.487 0.084 0.000 1.008 313 N HN 0.359 nan 8.380 nan 0.000 0.424 314 A N 1.504 124.424 122.820 0.166 0.000 1.902 314 A HA -0.100 4.213 4.320 -0.012 0.000 0.217 314 A C 2.391 180.092 177.584 0.194 0.000 1.181 314 A CA 1.063 53.242 52.037 0.237 0.000 0.623 314 A CB -0.530 18.738 19.000 0.446 0.000 0.818 314 A HN 0.364 nan 8.150 nan 0.000 0.443 315 R N -0.865 119.718 120.500 0.138 0.000 2.073 315 R HA -0.163 4.170 4.340 -0.012 0.000 0.234 315 R C 2.241 178.518 176.300 -0.038 0.000 1.134 315 R CA 1.612 57.686 56.100 -0.044 0.000 0.952 315 R CB -0.445 29.771 30.300 -0.140 0.000 0.850 315 R HN 0.680 nan 8.270 nan 0.000 0.433 316 N N 0.614 119.311 118.700 -0.004 0.000 2.166 316 N HA -0.174 4.559 4.740 -0.012 0.000 0.186 316 N C 1.625 177.136 175.510 0.002 0.000 1.019 316 N CA 0.852 53.899 53.050 -0.005 0.000 0.856 316 N CB -0.081 38.410 38.487 0.006 0.000 0.993 316 N HN 0.023 nan 8.380 nan 0.000 0.426 317 L N 0.399 121.634 121.223 0.020 0.000 2.042 317 L HA -0.024 4.309 4.340 -0.012 0.000 0.210 317 L C 2.210 179.091 176.870 0.018 0.000 1.076 317 L CA 1.842 56.696 54.840 0.023 0.000 0.749 317 L CB -0.986 41.096 42.059 0.038 0.000 0.893 317 L HN 0.285 nan 8.230 nan 0.000 0.432 318 A N -1.147 121.679 122.820 0.009 0.000 1.930 318 A HA -0.208 4.105 4.320 -0.012 0.000 0.217 318 A C 2.290 179.863 177.584 -0.018 0.000 1.175 318 A CA 1.722 53.751 52.037 -0.012 0.000 0.627 318 A CB -0.377 18.579 19.000 -0.072 0.000 0.815 318 A HN 0.457 nan 8.150 nan 0.000 0.443 319 K N -1.368 119.017 120.400 -0.026 0.000 2.116 319 K HA -0.024 4.288 4.320 -0.012 0.000 0.203 319 K C 2.038 178.637 176.600 -0.001 0.000 1.052 319 K CA 1.457 57.734 56.287 -0.017 0.000 0.952 319 K CB -0.271 32.213 32.500 -0.027 0.000 0.729 319 K HN 0.363 nan 8.250 nan 0.000 0.446 320 T N 0.250 114.804 114.554 0.001 0.000 2.809 320 T HA -0.084 4.259 4.350 -0.012 0.000 0.260 320 T C 0.149 174.854 174.700 0.010 0.000 1.039 320 T CA 1.174 63.277 62.100 0.005 0.000 1.141 320 T CB 0.088 68.959 68.868 0.004 0.000 0.869 320 T HN 0.087 nan 8.240 nan 0.000 0.437 321 D N -0.721 119.686 120.400 0.013 0.000 2.351 321 D HA 0.255 4.888 4.640 -0.012 0.000 0.235 321 D C -2.350 173.963 176.300 0.023 0.000 1.331 321 D CA -1.537 52.472 54.000 0.015 0.000 0.959 321 D CB 1.498 42.304 40.800 0.010 0.000 1.432 321 D HN -0.101 nan 8.370 nan 0.000 0.544 322 P HA -0.163 nan 4.420 nan 0.000 0.217 322 P C 1.663 178.982 177.300 0.032 0.000 1.151 322 P CA 0.649 63.772 63.100 0.039 0.000 0.849 322 P CB 0.581 32.308 31.700 0.046 0.000 0.787 323 V N -0.055 119.869 119.914 0.017 0.000 2.343 323 V HA -0.251 3.862 4.120 -0.012 0.000 0.247 323 V C 2.282 178.380 176.094 0.007 0.000 1.051 323 V CA 1.811 64.113 62.300 0.004 0.000 1.036 323 V CB -0.914 30.909 31.823 -0.001 0.000 0.654 323 V HN 0.177 nan 8.190 nan 0.000 0.451 324 K N 0.085 120.493 120.400 0.013 0.000 2.057 324 K HA -0.129 4.184 4.320 -0.012 0.000 0.207 324 K C 2.294 178.916 176.600 0.036 0.000 1.049 324 K CA 1.460 57.754 56.287 0.012 0.000 0.931 324 K CB -0.390 32.114 32.500 0.006 0.000 0.714 324 K HN 0.480 nan 8.250 nan 0.000 0.440 325 A N 1.402 124.261 122.820 0.065 0.000 1.877 325 A HA -0.118 4.195 4.320 -0.012 0.000 0.216 325 A C 2.057 179.765 177.584 0.206 0.000 1.186 325 A CA 1.210 53.325 52.037 0.131 0.000 0.620 325 A CB -0.619 18.466 19.000 0.142 0.000 0.822 325 A HN 0.168 nan 8.150 nan 0.000 0.443 326 L N -0.485 120.804 121.223 0.111 0.000 2.450 326 L HA -0.090 4.243 4.340 -0.012 0.000 0.224 326 L C 1.572 178.496 176.870 0.091 0.000 1.149 326 L CA 1.062 55.873 54.840 -0.049 0.000 0.816 326 L CB -0.312 41.637 42.059 -0.183 0.000 0.932 326 L HN 0.433 nan 8.230 nan 0.000 0.449 327 N N -0.509 118.234 118.700 0.071 0.000 2.282 327 N HA 0.041 4.773 4.740 -0.012 0.000 0.240 327 N C -0.463 175.041 175.510 -0.010 0.000 1.182 327 N CA -0.115 52.944 53.050 0.014 0.000 0.874 327 N CB 0.189 38.665 38.487 -0.019 0.000 1.126 327 N HN 0.072 nan 8.380 nan 0.000 0.516 328 N N -0.653 118.080 118.700 0.055 0.000 2.354 328 N HA 0.469 5.202 4.740 -0.012 0.000 0.287 328 N C 0.566 176.046 175.510 -0.050 0.000 1.016 328 N CA -0.310 52.726 53.050 -0.024 0.000 0.871 328 N CB 1.561 40.047 38.487 -0.001 0.000 1.299 328 N HN 0.054 nan 8.380 nan 0.000 0.482 329 A N 2.696 125.304 122.820 -0.354 0.000 1.883 329 A HA -0.172 4.141 4.320 -0.012 0.000 0.217 329 A C 1.531 178.847 177.584 -0.448 0.000 1.186 329 A CA 1.712 53.318 52.037 -0.718 0.000 0.624 329 A CB -0.548 17.464 19.000 -1.646 0.000 0.822 329 A HN 0.768 nan 8.150 nan 0.000 0.444 330 D N -0.094 120.147 120.400 -0.266 0.000 2.149 330 D HA -0.122 4.511 4.640 -0.012 0.000 0.198 330 D C 1.814 177.899 176.300 -0.359 0.000 0.990 330 D CA 0.952 54.784 54.000 -0.279 0.000 0.839 330 D CB -0.396 40.371 40.800 -0.054 0.000 0.948 330 D HN 0.504 nan 8.370 nan 0.000 0.460 331 N N -0.281 118.383 118.700 -0.060 0.000 2.166 331 N HA -0.159 4.574 4.740 -0.012 0.000 0.186 331 N C 1.541 176.974 175.510 -0.129 0.000 1.019 331 N CA 0.885 53.924 53.050 -0.019 0.000 0.856 331 N CB -0.172 38.375 38.487 0.100 0.000 0.993 331 N HN 0.401 nan 8.380 nan 0.000 0.426 332 H N 0.809 119.868 119.070 -0.018 0.000 2.363 332 H HA -0.028 4.521 4.556 -0.012 0.000 0.301 332 H C 2.058 177.460 175.328 0.123 0.000 1.074 332 H CA 1.148 57.297 56.048 0.168 0.000 1.354 332 H CB -0.092 29.545 29.762 -0.209 0.000 1.397 332 H HN 0.370 nan 8.280 nan 0.000 0.516 333 E N 0.207 120.354 120.200 -0.089 0.000 2.038 333 E HA -0.232 4.111 4.350 -0.012 0.000 0.195 333 E C 1.278 177.665 176.600 -0.355 0.000 1.000 333 E CA 1.348 57.602 56.400 -0.244 0.000 0.803 333 E CB -0.134 29.287 29.700 -0.466 0.000 0.750 333 E HN 0.475 nan 8.360 nan 0.000 0.448 334 Y N -0.567 119.436 120.300 -0.496 0.000 2.293 334 Y HA -0.100 4.443 4.550 -0.012 0.000 0.291 334 Y C 2.033 177.165 175.900 -1.280 0.000 1.137 334 Y CA 0.841 58.318 58.100 -1.039 0.000 1.202 334 Y CB -0.801 36.602 38.460 -1.762 0.000 0.990 334 Y HN 0.194 nan 8.280 nan 0.000 0.537 335 F N 0.490 119.824 119.950 -1.028 0.000 2.095 335 F HA -0.202 4.318 4.527 -0.012 0.000 0.298 335 F C 2.317 177.909 175.800 -0.346 0.000 1.104 335 F CA 1.476 59.108 58.000 -0.612 0.000 1.232 335 F CB -0.479 38.320 39.000 -0.335 0.000 0.987 335 F HN -0.018 nan 8.300 nan 0.000 0.475 336 A N -0.171 122.564 122.820 -0.140 0.000 1.897 336 A HA -0.129 4.183 4.320 -0.012 0.000 0.215 336 A C 2.109 179.587 177.584 -0.177 0.000 1.181 336 A CA 1.557 53.499 52.037 -0.158 0.000 0.620 336 A CB -0.821 18.251 19.000 0.120 0.000 0.821 336 A HN 0.511 nan 8.150 nan 0.000 0.443 337 E N -0.844 119.268 120.200 -0.147 0.000 2.077 337 E HA -0.202 4.141 4.350 -0.012 0.000 0.193 337 E C 0.397 176.928 176.600 -0.114 0.000 0.989 337 E CA 0.602 56.942 56.400 -0.099 0.000 0.800 337 E CB -0.155 29.515 29.700 -0.051 0.000 0.746 337 E HN 0.574 nan 8.360 nan 0.000 0.452 338 N N 0.972 119.573 118.700 -0.166 0.000 2.707 338 N HA -0.145 4.587 4.740 -0.012 0.000 0.253 338 N C -1.502 173.989 175.510 -0.031 0.000 0.998 338 N CA 0.919 53.904 53.050 -0.107 0.000 0.751 338 N CB -1.092 37.266 38.487 -0.216 0.000 0.920 338 N HN -0.044 nan 8.380 nan 0.000 0.539 339 T N 1.616 116.170 114.554 -0.000 0.000 2.743 339 T HA 0.440 4.783 4.350 -0.012 0.000 0.293 339 T C -1.484 173.236 174.700 0.033 0.000 0.945 339 T CA -0.860 61.245 62.100 0.009 0.000 1.030 339 T CB 1.097 69.967 68.868 0.004 0.000 0.912 339 T HN 0.165 nan 8.240 nan 0.000 0.483 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.111 63.100 0.018 0.000 0.800 340 P CB 0.000 31.704 31.700 0.007 0.000 0.726